Removed all Coulomb and Van der Waals mdp parameters from t_forcerec.
The ones that are not used in the Verlet scheme (yet) have been added
to interaction_const_t. Now init_interaction_const() is called early
in init_forcerec().
Change-Id: I9ca14f2194742cc8b0aef09a42dbd75fa3f94517
/* Apply charge correction */
vol = box[XX][XX]*box[YY][YY]*box[ZZ][ZZ];
- fac = M_PI*ONE_4PI_EPS0/(fr->epsilon_r*2.0*vol*vol*gmx::square(fr->ewaldcoeff_q));
+ fac = M_PI*ONE_4PI_EPS0/(fr->ic->epsilon_r*2.0*vol*vol*gmx::square(fr->ic->ewaldcoeff_q));
qs2A = fr->qsum[0]*fr->qsum[0];
qs2B = fr->qsum[1]*fr->qsum[1];
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
double Vexcl_lj;
real one_4pi_eps;
real v, vc, qiA, qiB, dr2, rinv;
- real Vself_q[2], Vself_lj[2], Vdipole[2], rinv2, ewc_q = fr->ewaldcoeff_q, ewcdr;
- real ewc_lj = fr->ewaldcoeff_lj, ewc_lj2 = ewc_lj * ewc_lj;
+ real Vself_q[2], Vself_lj[2], Vdipole[2], rinv2, ewc_q = fr->ic->ewaldcoeff_q, ewcdr;
+ real ewc_lj = fr->ic->ewaldcoeff_lj, ewc_lj2 = ewc_lj * ewc_lj;
real c6Ai = 0, c6Bi = 0, c6A = 0, c6B = 0, ewcdr2, ewcdr4, c6L = 0, rinv6;
rvec df, dx, mutot[2], dipcorrA, dipcorrB;
tensor dxdf_q = {{0}}, dxdf_lj = {{0}};
* However, that requires a thorough verification that they are correct in all cases.
*/
- one_4pi_eps = ONE_4PI_EPS0/fr->epsilon_r;
+ bool vdwPme = EVDW_PME(fr->ic->vdwtype);
+
+ one_4pi_eps = ONE_4PI_EPS0/fr->ic->epsilon_r;
vr0_q = ewc_q*M_2_SQRTPI;
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
vr0_lj = -gmx::power6(ewc_lj)/6.0;
}
if (epsilon_surface != 0)
{
dipole_coeff =
- 2*M_PI*ONE_4PI_EPS0/((2*epsilon_surface + fr->epsilon_r)*vol);
+ 2*M_PI*ONE_4PI_EPS0/((2*epsilon_surface + fr->ic->epsilon_r)*vol);
for (i = 0; (i < DIM); i++)
{
dipcorrA[i] = 2*dipole_coeff*mutot[0][i];
{
/* Initiate local variables (for this i-particle) to 0 */
qiA = chargeA[i]*one_4pi_eps;
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
c6Ai = C6A[i];
if (bDoingLBRule)
if (k > i)
{
qqA = qiA*chargeA[k];
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
c6A = c6Ai * C6A[k];
if (bDoingLBRule)
/* Initiate local variables (for this i-particle) to 0 */
qiA = chargeA[i]*one_4pi_eps;
qiB = chargeB[i]*one_4pi_eps;
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
c6Ai = C6A[i];
c6Bi = C6B[i];
{
qqA = qiA*chargeA[k];
qqB = qiB*chargeB[k];
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
c6A = c6Ai*C6A[k];
c6B = c6Bi*C6B[k];
real fscal;
qqL = L1_q*qqA + lambda_q*qqB;
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
c6L = L1_lj*c6A + lambda_lj*c6B;
}
}
}
- if ((c6A != 0.0 || c6B != 0.0) && EVDW_PME(fr->vdwtype))
+ if ((c6A != 0.0 || c6B != 0.0) && vdwPme)
{
rinv6 = rinv2*rinv2*rinv2;
ewcdr2 = ewc_lj2*dr2;
{
/* Self-energy correction */
Vself_q[q] = ewc_q*one_4pi_eps*fr->q2sum[q]*M_1_SQRTPI;
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
Vself_lj[q] = fr->c6sum[q]*0.5*vr0_lj;
}
if (!bHaveChargeOrTypePerturbed)
{
*Vcorr_q = Vdipole[0] - Vself_q[0] - Vexcl_q;
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
*Vcorr_lj = -Vself_lj[0] - Vexcl_lj;
}
- Vexcl_q;
*dvdlambda_q += Vdipole[1] - Vself_q[1]
- (Vdipole[0] - Vself_q[0]) - dvdl_excl_q;
- if (EVDW_PME(fr->vdwtype))
+ if (vdwPme)
{
*Vcorr_lj = -(L1_lj*Vself_lj[0] + lambda_lj*Vself_lj[1]) - Vexcl_lj;
*dvdlambda_lj += -Vself_lj[1] + Vself_lj[0] - dvdl_excl_lj;
fr->ic, fr->nbv, &fr->pmedata,
step);
- /* Update constants in forcerec/inputrec to keep them in sync with fr->ic */
- fr->ewaldcoeff_q = fr->ic->ewaldcoeff_q;
- fr->ewaldcoeff_lj = fr->ic->ewaldcoeff_lj;
+ /* Update deprecated rlist in forcerec to stay in sync with fr->nbv */
fr->rlist = fr->nbv->listParams->rlistOuter;
- fr->rcoulomb = fr->ic->rcoulomb;
- fr->rvdw = fr->ic->rvdw;
if (ir->eDispCorr != edispcNO)
{
const real six = 6.0;
const real fourtyeight = 48.0;
+ /* Extract pointer to non-bonded interaction constants */
+ const interaction_const_t *ic = fr->ic;
+
x = xx[0];
f = ff[0];
shiftvec = fr->shift_vec[0];
chargeA = mdatoms->chargeA;
chargeB = mdatoms->chargeB;
- facel = fr->epsfac;
- krf = fr->k_rf;
- crf = fr->c_rf;
+ facel = fr->ic->epsfac;
+ krf = ic->k_rf;
+ crf = ic->c_rf;
Vc = kernel_data->energygrp_elec;
typeA = mdatoms->typeA;
typeB = mdatoms->typeB;
bDoShiftForces = kernel_data->flags & GMX_NONBONDED_DO_SHIFTFORCE;
bDoPotential = kernel_data->flags & GMX_NONBONDED_DO_POTENTIAL;
- rcoulomb = fr->rcoulomb;
- rvdw = fr->rvdw;
- sh_invrc6 = fr->ic->sh_invrc6;
- sh_lj_ewald = fr->ic->sh_lj_ewald;
- ewclj = fr->ewaldcoeff_lj;
+ rcoulomb = ic->rcoulomb;
+ rvdw = ic->rvdw;
+ sh_invrc6 = ic->sh_invrc6;
+ sh_lj_ewald = ic->sh_lj_ewald;
+ ewclj = ic->ewaldcoeff_lj;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
- if (fr->coulomb_modifier == eintmodPOTSWITCH)
+ if (ic->coulomb_modifier == eintmodPOTSWITCH)
{
- d = fr->rcoulomb-fr->rcoulomb_switch;
+ d = ic->rcoulomb - ic->rcoulomb_switch;
elec_swV3 = -10.0/(d*d*d);
elec_swV4 = 15.0/(d*d*d*d);
elec_swV5 = -6.0/(d*d*d*d*d);
elec_swV3 = elec_swV4 = elec_swV5 = elec_swF2 = elec_swF3 = elec_swF4 = 0.0;
}
- if (fr->vdw_modifier == eintmodPOTSWITCH)
+ if (ic->vdw_modifier == eintmodPOTSWITCH)
{
- d = fr->rvdw-fr->rvdw_switch;
+ d = ic->rvdw - ic->rvdw_switch;
vdw_swV3 = -10.0/(d*d*d);
vdw_swV4 = 15.0/(d*d*d*d);
vdw_swV5 = -6.0/(d*d*d*d*d);
if (fr->cutoff_scheme == ecutsVERLET)
{
- const interaction_const_t *ic;
+ const interaction_const_t *ic = fr->ic;
- ic = fr->ic;
if (EVDW_PME(ic->vdwtype))
{
ivdw = GMX_NBKERNEL_VDW_LJEWALD;
}
else
{
- bExactElecCutoff = (fr->coulomb_modifier != eintmodNONE) || fr->eeltype == eelRF_ZERO;
- bExactVdwCutoff = (fr->vdw_modifier != eintmodNONE);
+ bExactElecCutoff = (ic->coulomb_modifier != eintmodNONE) || ic->eeltype == eelRF_ZERO;
+ bExactVdwCutoff = (ic->vdw_modifier != eintmodNONE);
}
bExactCutoffAll = (bExactElecCutoff && bExactVdwCutoff);
- rcutoff_max2 = std::max(fr->rcoulomb, fr->rvdw);
+ rcutoff_max2 = std::max(ic->rcoulomb, ic->rvdw);
rcutoff_max2 = rcutoff_max2*rcutoff_max2;
bEwald = (icoul == GMX_NBKERNEL_ELEC_EWALD);
if (bEwald || bEwaldLJ)
{
- sh_ewald = fr->ic->sh_ewald;
- ewtab = fr->ic->tabq_coul_FDV0;
- ewtabscale = fr->ic->tabq_scale;
+ sh_ewald = ic->sh_ewald;
+ ewtab = ic->tabq_coul_FDV0;
+ ewtabscale = ic->tabq_scale;
ewtabhalfspace = half/ewtabscale;
- tab_ewald_F_lj = fr->ic->tabq_vdw_F;
- tab_ewald_V_lj = fr->ic->tabq_vdw_V;
+ tab_ewald_F_lj = ic->tabq_vdw_F;
+ tab_ewald_V_lj = ic->tabq_vdw_V;
}
/* For Ewald/PME interactions we cannot easily apply the soft-core component to
* things (1/r rather than short-range Ewald). For these settings, we just
* use the traditional short-range Ewald interaction in that case.
*/
- bConvertEwaldToCoulomb = (bEwald && (fr->coulomb_modifier != eintmodPOTSWITCH));
+ bConvertEwaldToCoulomb = (bEwald && (ic->coulomb_modifier != eintmodPOTSWITCH));
/* For now the below will always be true (since LJ-PME only works with Shift in Gromacs-5.0),
* but writing it this way means we stay in sync with coulomb, and it avoids future bugs.
*/
- bConvertLJEwaldToLJ6 = (bEwaldLJ && (fr->vdw_modifier != eintmodPOTSWITCH));
+ bConvertLJEwaldToLJ6 = (bEwaldLJ && (ic->vdw_modifier != eintmodPOTSWITCH));
/* We currently don't implement exclusion correction, needed with the Verlet cut-off scheme, without conversion */
if (fr->cutoff_scheme == ecutsVERLET &&
/* The shift for the Coulomb potential is stored in
* the RF parameter c_rf, which is 0 without shift.
*/
- Vcoul[i] -= qq[i]*fr->ic->c_rf;
+ Vcoul[i] -= qq[i]*ic->c_rf;
break;
case GMX_NBKERNEL_ELEC_REACTIONFIELD:
break;
}
- if (fr->coulomb_modifier == eintmodPOTSWITCH)
+ if (ic->coulomb_modifier == eintmodPOTSWITCH)
{
- d = rC-fr->rcoulomb_switch;
+ d = rC - ic->rcoulomb_switch;
d = (d > zero) ? d : zero;
d2 = d*d;
sw = one+d2*d*(elec_swV3+d*(elec_swV4+d*elec_swV5));
break;
}
- if (fr->vdw_modifier == eintmodPOTSWITCH)
+ if (ic->vdw_modifier == eintmodPOTSWITCH)
{
- d = rV-fr->rvdw_switch;
+ d = rV - ic->rvdw_switch;
d = (d > zero) ? d : zero;
d2 = d*d;
sw = one+d2*d*(vdw_swV3+d*(vdw_swV4+d*vdw_swV5));
tabscale = 0;
VFtab = nullptr;
}
- ewtab = fr->ic->tabq_coul_FDV0;
- ewtabscale = fr->ic->tabq_scale;
+
+ const interaction_const_t *ic = fr->ic;
+
+ ewtab = ic->tabq_coul_FDV0;
+ ewtabscale = ic->tabq_scale;
ewtabhalfspace = 0.5/ewtabscale;
- rcoulomb2 = fr->rcoulomb*fr->rcoulomb;
- rvdw = fr->rvdw;
+ rcoulomb2 = ic->rcoulomb*ic->rcoulomb;
+ rvdw = ic->rvdw;
rvdw2 = rvdw*rvdw;
- sh_dispersion = fr->ic->dispersion_shift.cpot;
- sh_repulsion = fr->ic->repulsion_shift.cpot;
- sh_lj_ewald = fr->ic->sh_lj_ewald;
+ sh_dispersion = ic->dispersion_shift.cpot;
+ sh_repulsion = ic->repulsion_shift.cpot;
+ sh_lj_ewald = ic->sh_lj_ewald;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = ic->ewaldcoeff_lj;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
- if (fr->coulomb_modifier == eintmodPOTSWITCH)
+ if (ic->coulomb_modifier == eintmodPOTSWITCH)
{
- d = fr->rcoulomb-fr->rcoulomb_switch;
+ d = ic->rcoulomb - ic->rcoulomb_switch;
elec_swV3 = -10.0/(d*d*d);
elec_swV4 = 15.0/(d*d*d*d);
elec_swV5 = -6.0/(d*d*d*d*d);
/* Avoid warnings from stupid compilers (looking at you, Clang!) */
elec_swV3 = elec_swV4 = elec_swV5 = elec_swF2 = elec_swF3 = elec_swF4 = 0.0;
}
- if (fr->vdw_modifier == eintmodPOTSWITCH)
+ if (ic->vdw_modifier == eintmodPOTSWITCH)
{
- d = fr->rvdw-fr->rvdw_switch;
+ d = ic->rvdw - ic->rvdw_switch;
vdw_swV3 = -10.0/(d*d*d);
vdw_swV4 = 15.0/(d*d*d*d);
vdw_swV5 = -6.0/(d*d*d*d*d);
vdw_swV3 = vdw_swV4 = vdw_swV5 = vdw_swF2 = vdw_swF3 = vdw_swF4 = 0.0;
}
- bExactElecCutoff = (fr->coulomb_modifier != eintmodNONE) || fr->eeltype == eelRF_ZERO;
- bExactVdwCutoff = (fr->vdw_modifier != eintmodNONE);
+ bExactElecCutoff = (ic->coulomb_modifier != eintmodNONE) || ic->eeltype == eelRF_ZERO;
+ bExactVdwCutoff = (ic->vdw_modifier != eintmodNONE);
bExactCutoff = bExactElecCutoff && bExactVdwCutoff;
if (bExactCutoff)
{
- rcutoff = ( fr->rcoulomb > fr->rvdw ) ? fr->rcoulomb : fr->rvdw;
+ rcutoff = ( ic->rcoulomb > ic->rvdw ) ? ic->rcoulomb : ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
}
else
charge = mdatoms->chargeA;
type = mdatoms->typeA;
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
shiftvec = fr->shift_vec[0];
vdwparam = fr->nbfp;
ntype = fr->ntype;
/* The shift for the Coulomb potential is stored in
* the RF parameter c_rf, which is 0 without shift
*/
- velec -= qq*fr->ic->c_rf;
+ velec -= qq*ic->c_rf;
break;
case GMX_NBKERNEL_ELEC_REACTIONFIELD:
/* Reaction-field */
- velec = qq*(rinv+fr->k_rf*rsq-fr->c_rf);
- felec = qq*(rinv*rinvsq-2.0*fr->k_rf);
+ velec = qq*(rinv + ic->k_rf*rsq-ic->c_rf);
+ felec = qq*(rinv*rinvsq - 2.0*ic->k_rf);
break;
case GMX_NBKERNEL_ELEC_CUBICSPLINETABLE:
eweps = ewrt-ewitab;
ewitab = 4*ewitab;
felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
- rinvcorr = (fr->coulomb_modifier == eintmodPOTSHIFT) ? rinv-fr->ic->sh_ewald : rinv;
+ rinvcorr = (ic->coulomb_modifier == eintmodPOTSHIFT) ? rinv - ic->sh_ewald : rinv;
velec = qq*(rinvcorr-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
felec = qq*rinv*(rinvsq-felec);
break;
gmx_fatal(FARGS, "Death & horror! No generic coulomb interaction for ielec=%d.\n", ielec);
break;
}
- if (fr->coulomb_modifier == eintmodPOTSWITCH)
+ if (ic->coulomb_modifier == eintmodPOTSWITCH)
{
- d = rsq*rinv-fr->rcoulomb_switch;
+ d = rsq*rinv - ic->rcoulomb_switch;
d = (d > 0.0) ? d : 0.0;
d2 = d*d;
sw = 1.0+d2*d*(elec_swV3+d*(elec_swV4+d*elec_swV5));
vvdw_disp = c6*rinvsix;
vvdw_rep = c12*rinvsix*rinvsix;
fvdw = (vvdw_rep-vvdw_disp)*rinvsq;
- if (fr->vdw_modifier == eintmodPOTSHIFT)
+ if (ic->vdw_modifier == eintmodPOTSHIFT)
{
vvdw = (vvdw_rep + c12*sh_repulsion)/12.0 - (vvdw_disp + c6*sh_dispersion)/6.0;
}
br = cexp2*rsq*rinv;
vvdw_rep = cexp1*std::exp(-br);
fvdw = (br*vvdw_rep-vvdw_disp)*rinvsq;
- if (fr->vdw_modifier == eintmodPOTSHIFT)
+ if (ic->vdw_modifier == eintmodPOTSHIFT)
{
vvdw = (vvdw_rep-cexp1*std::exp(-cexp2*rvdw))-(vvdw_disp + c6*sh_dispersion)/6.0;
}
vvdw_disp = (c6-c6grid*(1.0-poly))*rinvsix;
vvdw_rep = c12*rinvsix*rinvsix;
fvdw = (vvdw_rep - vvdw_disp - c6grid*(1.0/6.0)*exponent*ewclj6)*rinvsq;
- if (fr->vdw_modifier == eintmodPOTSHIFT)
+ if (ic->vdw_modifier == eintmodPOTSHIFT)
{
vvdw = (vvdw_rep + c12*sh_repulsion)/12.0 - (vvdw_disp + c6*sh_dispersion - c6grid*sh_lj_ewald)/6.0;
}
gmx_fatal(FARGS, "Death & horror! No generic VdW interaction for ivdw=%d.\n", ivdw);
break;
}
- if (fr->vdw_modifier == eintmodPOTSWITCH)
+ if (ic->vdw_modifier == eintmodPOTSWITCH)
{
- d = rsq*rinv-fr->rvdw_switch;
+ d = rsq*rinv - ic->rvdw_switch;
d = (d > 0.0) ? d : 0.0;
d2 = d*d;
sw = 1.0+d2*d*(vdw_swV3+d*(vdw_swV4+d*vdw_swV5));
charge = mdatoms->chargeA;
type = mdatoms->typeA;
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
shiftvec = fr->shift_vec[0];
vdwparam = fr->nbfp;
ntype = fr->ntype;
case 2:
/* Reaction-field */
- krsq = fr->k_rf*rsq;
- vcoul = qq*(rinv+krsq-fr->c_rf);
+ krsq = fr->ic->k_rf*rsq;
+ vcoul = qq*(rinv + krsq - fr->ic->c_rf);
fscal = qq*(rinv-2.0*krsq)*rinvsq;
break;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
crf = _mm_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
crf = _mm_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm_set1_pd(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
crf = _mm_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
crf = _mm_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm_set1_ps(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm256_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm256_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
crf = _mm256_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
crf = _mm256_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_pd(fr->ic->k_rf);
krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm256_set1_pd(fr->epsfac);
+ facel = _mm256_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm256_set1_pd(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm256_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm256_set1_pd(rcutoff_scalar);
rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_pd(fr->rvdw);
+ rvdw = _mm256_set1_pd(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_pd(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
crf = _mm256_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
crf = _mm256_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm256_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm256_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm256_set1_ps(fr->ic->k_rf);
krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm256_set1_ps(fr->epsfac);
+ facel = _mm256_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm256_set1_ps(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm256_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm256_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm256_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm256_mul_ps(minus_one,_mm256_mul_ps(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm256_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm256_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm256_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm256_set1_ps(rcutoff_scalar);
rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm256_set1_ps(fr->rvdw);
+ rvdw = _mm256_set1_ps(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm256_set1_ps(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq2 = facel*charge[inr+2];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq2 = facel*charge[inr+2];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq3 = facel*charge[inr+3];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq3 = facel*charge[inr+3];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
ewtabhalfspace = 0.5/ewtabscale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq2 = facel*charge[inr+2];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq2 = facel*charge[inr+2];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq3 = facel*charge[inr+3];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
iq3 = facel*charge[inr+3];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
sh_ewald = fr->ic->sh_ewald;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
outeriter = 0;
inneriter = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vftabscale = kernel_data->table_vdw->scale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vftabscale = kernel_data->table_vdw->scale;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
outeriter = 0;
inneriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* Setup switch parameters */
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
crf = fr->ic->c_rf;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
crf = fr->ic->c_rf;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
iq2 = facel*charge[inr+2];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
iq2 = facel*charge[inr+2];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq22 = iq2*jq2;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
iq3 = facel*charge[inr+3];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
iq3 = facel*charge[inr+3];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
qq33 = iq3*jq3;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
rcutoff2 = rcutoff*rcutoff;
outeriter = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
krf = fr->ic->k_rf;
krf2 = krf*2.0;
f = ff[0];
charge = mdatoms->chargeA;
type = mdatoms->typeA;
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
natoms = mdatoms->nr;
ni0 = 0;
ni1 = mdatoms->homenr;
f = ff[0];
charge = mdatoms->chargeA;
type = mdatoms->typeA;
- gbfactor = ((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
- facel = fr->epsfac;
+ gbfactor = ((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ facel = fr->ic->epsfac;
GBtab = fr->gbtab->data;
gbtabscale = fr->gbtab->scale;
invsqrta = fr->invsqrta;
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014.2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014.2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = fr->epsfac;
+ facel = fr->ic->epsfac;
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = fr->ic->k_rf;
/* #endif */
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
- ewclj = fr->ewaldcoeff_lj;
+ ewclj = fr->ic->ewaldcoeff_lj;
sh_lj_ewald = fr->ic->sh_lj_ewald;
ewclj2 = ewclj*ewclj;
ewclj6 = ewclj2*ewclj2*ewclj2;
dvda = fr->dvda;
gbtabscale = fr->gbtab->scale;
gbtab = fr->gbtab->data;
- gbinvepsdiff = (1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
+ gbinvepsdiff = (1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent);
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff = fr->rcoulomb;
+ rcutoff = fr->ic->rcoulomb;
/* #else */
- rcutoff = fr->rvdw;
+ rcutoff = fr->ic->rvdw;
/* #endif */
rcutoff2 = rcutoff*rcutoff;
/* #endif */
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = fr->ic->sh_invrc6;
- rvdw = fr->rvdw;
+ rvdw = fr->ic->rvdw;
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch = fr->rcoulomb_switch;
+ rswitch = fr->ic->rcoulomb_switch;
/* #else */
- rswitch = fr->rvdw_switch;
+ rswitch = fr->ic->rvdw_switch;
/* #endif */
/* Setup switch parameters */
d = rcutoff-rswitch;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
ewtabhalfspace = gmx_fjsp_set1_v2r8(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vftabscale = gmx_fjsp_set1_v2r8(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq22 = _fjsp_mul_v2r8(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
qq33 = _fjsp_mul_v2r8(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = gmx_fjsp_set1_v2r8(fr->epsfac);
+ facel = gmx_fjsp_set1_v2r8(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = gmx_fjsp_set1_v2r8(fr->ic->sh_lj_ewald);
- ewclj = gmx_fjsp_set1_v2r8(fr->ewaldcoeff_lj);
+ ewclj = gmx_fjsp_set1_v2r8(fr->ic->ewaldcoeff_lj);
ewclj2 = _fjsp_mul_v2r8(minus_one,_fjsp_mul_v2r8(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = gmx_fjsp_set1_v2r8(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = gmx_fjsp_set1_v2r8((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
- rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
+ rvdw = gmx_fjsp_set1_v2r8(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
crf = _mm_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
crf = _mm_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm_set1_pd(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
crf = _mm_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
crf = _mm_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm_set1_ps(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
crf = _mm_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
crf = _mm_set1_pd(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq22 = _mm_mul_pd(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
qq33 = _mm_mul_pd(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_pd(fr->ic->k_rf);
krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm_set1_pd(fr->epsfac);
+ facel = _mm_set1_pd(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm_set1_pd(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_pd(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm_set1_pd(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm_set1_pd(rcutoff_scalar);
rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
- rvdw = _mm_set1_pd(fr->rvdw);
+ rvdw = _mm_set1_pd(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_pd(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
vftab = kernel_data->table_elec->data;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Avoid stupid compiler warnings */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* Setup water-specific parameters */
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
nvdwtype = fr->ntype;
vdwparam = fr->nbfp;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
invsqrta = fr->invsqrta;
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwtype = mdatoms->typeA;
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* Avoid stupid compiler warnings */
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
vdwparam = fr->nbfp;
vdwtype = mdatoms->typeA;
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* Avoid stupid compiler warnings */
jnrA = jnrB = jnrC = jnrD = 0;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwtype = mdatoms->typeA;
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* Setup switch parameters */
d_scalar = rcutoff_scalar-rswitch_scalar;
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
crf = _mm_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
crf = _mm_set1_ps(fr->ic->c_rf);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq22 = _mm_mul_ps(iq2,jq2);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
qq33 = _mm_mul_ps(iq3,jq3);
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
gid = nlist->gid;
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
krf = _mm_set1_ps(fr->ic->k_rf);
krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2012,2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
shiftvec = fr->shift_vec[0];
fshift = fr->fshift[0];
/* #if KERNEL_ELEC != 'None' */
- facel = _mm_set1_ps(fr->epsfac);
+ facel = _mm_set1_ps(fr->ic->epsfac);
charge = mdatoms->chargeA;
/* #if 'ReactionField' in KERNEL_ELEC */
krf = _mm_set1_ps(fr->ic->k_rf);
/* #if 'LJEwald' in KERNEL_VDW */
vdwgridparam = fr->ljpme_c6grid;
sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
- ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
+ ewclj = _mm_set1_ps(fr->ic->ewaldcoeff_lj);
ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
/* #endif */
dvda = fr->dvda;
gbtabscale = _mm_set1_ps(fr->gbtab->scale);
gbtab = fr->gbtab->data;
- gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
+ gbinvepsdiff = _mm_set1_ps((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
/* #endif */
/* #if 'Water' in GEOMETRY_I */
/* #if KERNEL_MOD_ELEC!='None' or KERNEL_MOD_VDW!='None' */
/* #if KERNEL_ELEC!='None' */
/* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
- rcutoff_scalar = fr->rcoulomb;
+ rcutoff_scalar = fr->ic->rcoulomb;
/* #else */
- rcutoff_scalar = fr->rvdw;
+ rcutoff_scalar = fr->ic->rvdw;
/* #endif */
rcutoff = _mm_set1_ps(rcutoff_scalar);
rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
/* #if KERNEL_MOD_VDW=='PotentialShift' */
sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
- rvdw = _mm_set1_ps(fr->rvdw);
+ rvdw = _mm_set1_ps(fr->ic->rvdw);
/* #endif */
/* #if 'PotentialSwitch' in [KERNEL_MOD_ELEC,KERNEL_MOD_VDW] */
/* #if KERNEL_MOD_ELEC=='PotentialSwitch' */
- rswitch_scalar = fr->rcoulomb_switch;
+ rswitch_scalar = fr->ic->rcoulomb_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* #else */
- rswitch_scalar = fr->rvdw_switch;
+ rswitch_scalar = fr->ic->rvdw_switch;
rswitch = _mm_set1_ps(rswitch_scalar);
/* #endif */
/* Setup switch parameters */
GMX_ASSERT(fr->pairsTable->interaction == GMX_TABLE_INTERACTION_ELEC_VDWREP_VDWDISP,
"Pair interaction kernels need a table with Coulomb, repulsion and dispersion entries");
+ const real epsfac = fr->ic->epsfac;
+
bFreeEnergy = FALSE;
for (i = 0; (i < nbonds); )
{
((md->nPerturbed && (md->bPerturbed[ai] || md->bPerturbed[aj])) ||
iparams[itype].lj14.c6A != iparams[itype].lj14.c6B ||
iparams[itype].lj14.c12A != iparams[itype].lj14.c12B));
- qq = md->chargeA[ai]*md->chargeA[aj]*fr->epsfac*fr->fudgeQQ;
+ qq = md->chargeA[ai]*md->chargeA[aj]*epsfac*fr->fudgeQQ;
c6 = iparams[itype].lj14.c6A;
c12 = iparams[itype].lj14.c12A;
break;
case F_LJC14_Q:
- qq = iparams[itype].ljc14.qi*iparams[itype].ljc14.qj*fr->epsfac*iparams[itype].ljc14.fqq;
+ qq = iparams[itype].ljc14.qi*iparams[itype].ljc14.qj*epsfac*iparams[itype].ljc14.fqq;
c6 = iparams[itype].ljc14.c6;
c12 = iparams[itype].ljc14.c12;
break;
case F_LJC_PAIRS_NB:
- qq = iparams[itype].ljcnb.qi*iparams[itype].ljcnb.qj*fr->epsfac;
+ qq = iparams[itype].ljcnb.qi*iparams[itype].ljcnb.qj*epsfac;
c6 = iparams[itype].ljcnb.c6;
c12 = iparams[itype].ljcnb.c12;
break;
if (bFreeEnergy)
{
/* Currently free energy is only supported for F_LJ14, so no need to check for that if we got here */
- qqB = md->chargeB[ai]*md->chargeB[aj]*fr->epsfac*fr->fudgeQQ;
+ qqB = md->chargeB[ai]*md->chargeB[aj]*epsfac*fr->fudgeQQ;
c6B = iparams[itype].lj14.c6B*6.0;
c12B = iparams[itype].lj14.c12B*12.0;
int *global_atom_index)
{
if (ftype == F_LJ14 &&
- fr->vdwtype != evdwUSER && !EEL_USER(fr->eeltype) &&
+ fr->ic->vdwtype != evdwUSER && !EEL_USER(fr->ic->eeltype) &&
!bCalcEnergyAndVirial && fr->efep == efepNO)
{
/* We use a fast code-path for plain LJ 1-4 without FEP.
do_pairs_simple<SimdReal, GMX_SIMD_REAL_WIDTH,
const real *>(nbonds, iatoms, iparams,
x, f, pbc_simd,
- md, fr->epsfac*fr->fudgeQQ);
+ md, fr->ic->epsfac*fr->fudgeQQ);
#else
/* This construct is needed because pbc_dx_aiuc doesn't accept pbc=NULL */
t_pbc pbc_no;
do_pairs_simple<real, 1,
const t_pbc *>(nbonds, iatoms, iparams,
x, f, pbc_nonnull,
- md, fr->epsfac*fr->fudgeQQ);
+ md, fr->ic->epsfac*fr->fudgeQQ);
#endif
}
else
/* Check whether we need to do listed interactions or correct for exclusions */
if (fr->bMolPBC &&
((flags & GMX_FORCE_LISTED)
- || EEL_RF(fr->eeltype) || EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype)))
+ || EEL_RF(fr->ic->eeltype) || EEL_FULL(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype)))
{
/* TODO There are no electrostatics methods that require this
transformation, when using the Verlet scheme, so update the
/* Do long-range electrostatics and/or LJ-PME, including related short-range
* corrections.
*/
- if (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype))
+ if (EEL_FULL(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
{
int status = 0;
real Vlr_q = 0, Vlr_lj = 0, Vcorr_q = 0, Vcorr_lj = 0;
box_size[ZZ] *= ir->wall_ewald_zfac;
}
- if (EEL_PME_EWALD(fr->eeltype) || EVDW_PME(fr->vdwtype))
+ if (EEL_PME_EWALD(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
{
real dvdl_long_range_correction_q = 0;
real dvdl_long_range_correction_lj = 0;
wallcycle_sub_stop(wcycle, ewcsEWALD_CORRECTION);
}
- if (EEL_PME_EWALD(fr->eeltype) && fr->n_tpi == 0)
+ if (EEL_PME_EWALD(fr->ic->eeltype) && fr->n_tpi == 0)
{
/* This is not in a subcounter because it takes a
negligible and constant-sized amount of time */
enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction_q;
enerd->dvdl_lin[efptVDW] += dvdl_long_range_correction_lj;
- if ((EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype)) && (cr->duty & DUTY_PME))
+ if ((EEL_PME(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype)) && (cr->duty & DUTY_PME))
{
/* Do reciprocal PME for Coulomb and/or LJ. */
assert(fr->n_tpi >= 0);
}
}
- if (!EEL_PME(fr->eeltype) && EEL_PME_EWALD(fr->eeltype))
+ if (!EEL_PME(fr->ic->eeltype) && EEL_PME_EWALD(fr->ic->eeltype))
{
Vlr_q = do_ewald(ir, x, as_rvec_array(fr->f_novirsum->data()),
md->chargeA, md->chargeB,
box_size, cr, md->homenr,
- fr->vir_el_recip, fr->ewaldcoeff_q,
+ fr->vir_el_recip, fr->ic->ewaldcoeff_q,
lambda[efptCOUL], &dvdl_long_range_q, fr->ewald_table);
}
* With the Verlet scheme, exclusion forces are calculated
* in the non-bonded kernel.
*/
- if (ir->cutoff_scheme != ecutsVERLET && EEL_RF(fr->eeltype))
+ if (ir->cutoff_scheme != ecutsVERLET && EEL_RF(fr->ic->eeltype))
{
real dvdl_rf_excl = 0;
enerd->term[F_RF_EXCL] =
void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
real Rc, real Temp,
real zsq, matrix box,
- real *kappa, real *krf, real *crf);
+ real *krf, real *crf);
/* Determine the reaction-field constants */
void init_generalized_rf(FILE *fplog,
return cginfo;
}
-static void set_chargesum(FILE *log, t_forcerec *fr, const gmx_mtop_t *mtop)
+/* Sets the sum of charges (squared) and C6 in the system in fr.
+ * Returns whether the system has a net charge.
+ */
+static bool set_chargesum(FILE *log, t_forcerec *fr, const gmx_mtop_t *mtop)
{
/*This now calculates sum for q and c6*/
double qsum, q2sum, q, c6sum, c6;
fr->qsum[0], fr->qsum[1]);
}
}
+
+ /* A cut-off of 1e-4 is used to catch rounding errors due to ascii input */
+ return (std::abs(fr->qsum[0]) > 1e-4 ||
+ std::abs(fr->qsum[1]) > 1e-4);
}
void update_forcerec(t_forcerec *fr, matrix box)
{
- if (fr->eeltype == eelGRF)
+ if (fr->ic->eeltype == eelGRF)
{
- calc_rffac(nullptr, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
- fr->rcoulomb, fr->temp, fr->zsquare, box,
- &fr->kappa, &fr->k_rf, &fr->c_rf);
+ calc_rffac(nullptr, fr->ic->eeltype, fr->ic->epsilon_r, fr->ic->epsilon_rf,
+ fr->ic->rcoulomb, fr->temp, fr->zsquare, box,
+ &fr->ic->k_rf, &fr->ic->c_rf);
}
}
* actual C6 values and the C6 values used by the LJ-PME based on
* combination rules. */
- if (EVDW_PME(fr->vdwtype))
+ if (EVDW_PME(fr->ic->vdwtype))
{
nbfp_comb = mk_nbfp_combination_rule(&mtop->ffparams,
(fr->ljpme_combination_rule == eljpmeLB) ? eCOMB_ARITHMETIC : eCOMB_GEOMETRIC);
fr->avctwelve[q] = ctwelve;
}
- if (EVDW_PME(fr->vdwtype))
+ if (EVDW_PME(fr->ic->vdwtype))
{
sfree(nbfp_comb);
}
}
-static void set_bham_b_max(FILE *fplog, t_forcerec *fr,
- const gmx_mtop_t *mtop)
+static real calcBuckinghamBMax(FILE *fplog, const gmx_mtop_t *mtop)
{
const t_atoms *at1, *at2;
int mt1, mt2, i, j, tpi, tpj, ntypes;
real b, bmin;
- real *nbfp;
if (fplog)
{
fprintf(fplog, "Determining largest Buckingham b parameter for table\n");
}
- nbfp = fr->nbfp;
- ntypes = fr->ntype;
+ ntypes = mtop->ffparams.atnr;
- bmin = -1;
- fr->bham_b_max = 0;
+ bmin = -1;
+ real bham_b_max = 0;
for (mt1 = 0; mt1 < mtop->nmoltype; mt1++)
{
at1 = &mtop->moltype[mt1].atoms;
{
gmx_fatal(FARGS, "Atomtype[%d] = %d, maximum = %d", j, tpj, ntypes);
}
- b = BHAMB(nbfp, ntypes, tpi, tpj);
- if (b > fr->bham_b_max)
+ b = mtop->ffparams.iparams[tpi*ntypes + tpj].bham.b;
+ if (b > bham_b_max)
{
- fr->bham_b_max = b;
+ bham_b_max = b;
}
if ((b < bmin) || (bmin == -1))
{
if (fplog)
{
fprintf(fplog, "Buckingham b parameters, min: %g, max: %g\n",
- bmin, fr->bham_b_max);
+ bmin, bham_b_max);
}
+
+ return bham_b_max;
}
static void make_nbf_tables(FILE *fp,
- t_forcerec *fr, real rtab,
+ const interaction_const_t *ic, real rtab,
const char *tabfn, char *eg1, char *eg2,
t_nblists *nbl)
{
sprintf(buf + strlen(tabfn) - strlen(ftp2ext(efXVG)) - 1, "_%s_%s.%s",
eg1, eg2, ftp2ext(efXVG));
}
- nbl->table_elec_vdw = make_tables(fp, fr, buf, rtab, 0);
+ nbl->table_elec_vdw = make_tables(fp, ic, buf, rtab, 0);
/* Copy the contents of the table to separate coulomb and LJ tables too,
* to improve cache performance.
*/
}
}
+/*! \brief Print Coulomb Ewald citations and set ewald coefficients */
+static void initCoulombEwaldParameters(FILE *fp, const t_inputrec *ir,
+ bool systemHasNetCharge,
+ interaction_const_t *ic)
+{
+ if (!EEL_PME_EWALD(ir->coulombtype))
+ {
+ return;
+ }
+
+ if (fp)
+ {
+ fprintf(fp, "Will do PME sum in reciprocal space for electrostatic interactions.\n");
+
+ if (ir->coulombtype == eelP3M_AD)
+ {
+ please_cite(fp, "Hockney1988");
+ please_cite(fp, "Ballenegger2012");
+ }
+ else
+ {
+ please_cite(fp, "Essmann95a");
+ }
+
+ if (ir->ewald_geometry == eewg3DC)
+ {
+ if (fp)
+ {
+ fprintf(fp, "Using the Ewald3DC correction for systems with a slab geometry%s.\n",
+ systemHasNetCharge ? " and net charge" : "");
+ }
+ please_cite(fp, "In-Chul99a");
+ if (systemHasNetCharge)
+ {
+ please_cite(fp, "Ballenegger2009");
+ }
+ }
+ }
+
+ ic->ewaldcoeff_q = calc_ewaldcoeff_q(ir->rcoulomb, ir->ewald_rtol);
+ if (fp)
+ {
+ fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for Ewald\n",
+ 1/ic->ewaldcoeff_q);
+ }
+
+ if (ic->coulomb_modifier == eintmodPOTSHIFT)
+ {
+ GMX_RELEASE_ASSERT(ic->rcoulomb != 0, "Cutoff radius cannot be zero");
+ ic->sh_ewald = std::erfc(ic->ewaldcoeff_q*ic->rcoulomb) / ic->rcoulomb;
+ }
+ else
+ {
+ ic->sh_ewald = 0;
+ }
+}
+
+/*! \brief Print Van der Waals Ewald citations and set ewald coefficients */
+static void initVdwEwaldParameters(FILE *fp, const t_inputrec *ir,
+ interaction_const_t *ic)
+{
+ if (!EVDW_PME(ir->vdwtype))
+ {
+ return;
+ }
+
+ if (fp)
+ {
+ fprintf(fp, "Will do PME sum in reciprocal space for LJ dispersion interactions.\n");
+ please_cite(fp, "Essmann95a");
+ }
+ ic->ewaldcoeff_lj = calc_ewaldcoeff_lj(ir->rvdw, ir->ewald_rtol_lj);
+ if (fp)
+ {
+ fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for LJ Ewald\n",
+ 1/ic->ewaldcoeff_lj);
+ }
+
+ if (ic->vdw_modifier == eintmodPOTSHIFT)
+ {
+ real crc2 = gmx::square(ic->ewaldcoeff_lj*ic->rvdw);
+ ic->sh_lj_ewald = (std::exp(-crc2)*(1 + crc2 + 0.5*crc2*crc2) - 1)/gmx::power6(ic->rvdw);
+ }
+ else
+ {
+ ic->sh_lj_ewald = 0;
+ }
+}
+
gmx_bool uses_simple_tables(int cutoff_scheme,
nonbonded_verlet_t *nbv,
int group)
static void
init_interaction_const(FILE *fp,
interaction_const_t **interaction_const,
- const t_forcerec *fr)
+ const t_inputrec *ir,
+ const gmx_mtop_t *mtop,
+ bool systemHasNetCharge)
{
interaction_const_t *ic;
snew(ic, 1);
- ic->cutoff_scheme = fr->cutoff_scheme;
+ ic->cutoff_scheme = ir->cutoff_scheme;
/* Just allocate something so we can free it */
snew_aligned(ic->tabq_coul_FDV0, 16, 32);
snew_aligned(ic->tabq_coul_V, 16, 32);
/* Lennard-Jones */
- ic->vdwtype = fr->vdwtype;
- ic->vdw_modifier = fr->vdw_modifier;
- ic->rvdw = fr->rvdw;
- ic->rvdw_switch = fr->rvdw_switch;
- ic->ewaldcoeff_lj = fr->ewaldcoeff_lj;
- ic->ljpme_comb_rule = fr->ljpme_combination_rule;
- ic->sh_lj_ewald = 0;
+ ic->vdwtype = ir->vdwtype;
+ ic->vdw_modifier = ir->vdw_modifier;
+ ic->reppow = mtop->ffparams.reppow;
+ ic->rvdw = cutoff_inf(ir->rvdw);
+ ic->rvdw_switch = ir->rvdw_switch;
+ ic->ljpme_comb_rule = ir->ljpme_combination_rule;
+ ic->useBuckingham = (mtop->ffparams.functype[0] == F_BHAM);
+ if (ic->useBuckingham)
+ {
+ ic->buckinghamBMax = calcBuckinghamBMax(fp, mtop);
+ }
+
+ initVdwEwaldParameters(fp, ir, ic);
+
clear_force_switch_constants(&ic->dispersion_shift);
clear_force_switch_constants(&ic->repulsion_shift);
/* Only shift the potential, don't touch the force */
ic->dispersion_shift.cpot = -1.0/gmx::power6(ic->rvdw);
ic->repulsion_shift.cpot = -1.0/gmx::power12(ic->rvdw);
- if (EVDW_PME(ic->vdwtype))
- {
- real crc2;
-
- crc2 = gmx::square(ic->ewaldcoeff_lj*ic->rvdw);
- ic->sh_lj_ewald = (std::exp(-crc2)*(1 + crc2 + 0.5*crc2*crc2) - 1)/gmx::power6(ic->rvdw);
- }
break;
case eintmodFORCESWITCH:
/* Switch the force, switch and shift the potential */
ic->sh_invrc6 = -ic->dispersion_shift.cpot;
/* Electrostatics */
- ic->eeltype = fr->eeltype;
- ic->coulomb_modifier = fr->coulomb_modifier;
- ic->rcoulomb = fr->rcoulomb;
- ic->epsilon_r = fr->epsilon_r;
- ic->epsfac = fr->epsfac;
- ic->ewaldcoeff_q = fr->ewaldcoeff_q;
+ ic->eeltype = ir->coulombtype;
+ ic->coulomb_modifier = ir->coulomb_modifier;
+ ic->rcoulomb = cutoff_inf(ir->rcoulomb);
+ ic->rcoulomb_switch = ir->rcoulomb_switch;
+ ic->epsilon_r = ir->epsilon_r;
- if (EEL_PME_EWALD(ic->eeltype) && ic->coulomb_modifier == eintmodPOTSHIFT)
+ /* Set the Coulomb energy conversion factor */
+ if (ic->epsilon_r != 0)
{
- GMX_RELEASE_ASSERT(ic->rcoulomb != 0, "Cutoff radius cannot be zero");
- ic->sh_ewald = std::erfc(ic->ewaldcoeff_q*ic->rcoulomb) / ic->rcoulomb;
+ ic->epsfac = ONE_4PI_EPS0/ic->epsilon_r;
}
else
{
- ic->sh_ewald = 0;
+ /* eps = 0 is infinite dieletric: no Coulomb interactions */
+ ic->epsfac = 0;
}
/* Reaction-field */
if (EEL_RF(ic->eeltype))
{
- ic->epsilon_rf = fr->epsilon_rf;
- ic->k_rf = fr->k_rf;
- ic->c_rf = fr->c_rf;
+ ic->epsilon_rf = ir->epsilon_rf;
+ /* Generalized reaction field parameters are updated every step */
+ if (ic->eeltype != eelGRF)
+ {
+ calc_rffac(fp, ic->eeltype, ic->epsilon_r, ic->epsilon_rf,
+ ic->rcoulomb, 0, 0, NULL,
+ &ic->k_rf, &ic->c_rf);
+ }
+
+ if (ir->cutoff_scheme == ecutsGROUP && ic->eeltype == eelRF_ZERO)
+ {
+ /* grompp should have done this, but this scheme is obsolete */
+ ic->coulomb_modifier = eintmodEXACTCUTOFF;
+ }
}
else
{
/* For plain cut-off we might use the reaction-field kernels */
ic->epsilon_rf = ic->epsilon_r;
ic->k_rf = 0;
- if (fr->coulomb_modifier == eintmodPOTSHIFT)
+ if (ir->coulomb_modifier == eintmodPOTSHIFT)
{
ic->c_rf = 1/ic->rcoulomb;
}
}
}
+ initCoulombEwaldParameters(fp, ir, systemHasNetCharge, ic);
+
if (fp != nullptr)
{
real dispersion_shift;
bSimpleList = nbnxn_kernel_pairlist_simple(nbv->grp[i].kernel_type);
- if (fr->vdwtype == evdwCUT &&
- (fr->vdw_modifier == eintmodNONE ||
- fr->vdw_modifier == eintmodPOTSHIFT) &&
+ if (fr->ic->vdwtype == evdwCUT &&
+ (fr->ic->vdw_modifier == eintmodNONE ||
+ fr->ic->vdw_modifier == eintmodPOTSHIFT) &&
getenv("GMX_NO_LJ_COMB_RULE") == nullptr)
{
/* Plain LJ cut-off: we can optimize with combination rules */
enbnxninitcombrule = enbnxninitcombruleDETECT;
}
- else if (fr->vdwtype == evdwPME)
+ else if (fr->ic->vdwtype == evdwPME)
{
/* LJ-PME: we need to use a combination rule for the grid */
if (fr->ljpme_combination_rule == eljpmeGEOM)
copy_rvec(ir->posres_com, fr->posres_com);
copy_rvec(ir->posres_comB, fr->posres_comB);
fr->rlist = cutoff_inf(ir->rlist);
- fr->eeltype = ir->coulombtype;
- fr->vdwtype = ir->vdwtype;
fr->ljpme_combination_rule = ir->ljpme_combination_rule;
- fr->coulomb_modifier = ir->coulomb_modifier;
- fr->vdw_modifier = ir->vdw_modifier;
+ /* This now calculates sum for q and c6*/
+ bool systemHasNetCharge = set_chargesum(fp, fr, mtop);
+
+ /* fr->ic is used both by verlet and group kernels (to some extent) now */
+ init_interaction_const(fp, &fr->ic, ir, mtop, systemHasNetCharge);
+ init_interaction_const_tables(fp, fr->ic, ir->rlist + ir->tabext);
+
+ const interaction_const_t *ic = fr->ic;
+
+ /* TODO: Replace this Ewald table or move it into interaction_const_t */
+ if (ir->coulombtype == eelEWALD)
+ {
+ init_ewald_tab(&(fr->ewald_table), ir, fp);
+ }
/* Electrostatics: Translate from interaction-setting-in-mdp-file to kernel interaction format */
- switch (fr->eeltype)
+ switch (ic->eeltype)
{
case eelCUT:
fr->nbkernel_elec_interaction = (fr->bGB) ? GMX_NBKERNEL_ELEC_GENERALIZEDBORN : GMX_NBKERNEL_ELEC_COULOMB;
case eelRF_ZERO:
fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_REACTIONFIELD;
- fr->coulomb_modifier = eintmodEXACTCUTOFF;
+ GMX_RELEASE_ASSERT(ic->coulomb_modifier == eintmodEXACTCUTOFF, "With the group scheme RF-zero needs the exact cut-off modifier");
break;
case eelSWITCH:
break;
default:
- gmx_fatal(FARGS, "Unsupported electrostatic interaction: %s", eel_names[fr->eeltype]);
+ gmx_fatal(FARGS, "Unsupported electrostatic interaction: %s", eel_names[ic->eeltype]);
break;
}
/* Vdw: Translate from mdp settings to kernel format */
- switch (fr->vdwtype)
+ switch (ic->vdwtype)
{
case evdwCUT:
if (fr->bBHAM)
break;
default:
- gmx_fatal(FARGS, "Unsupported vdw interaction: %s", evdw_names[fr->vdwtype]);
+ gmx_fatal(FARGS, "Unsupported vdw interaction: %s", evdw_names[ic->vdwtype]);
break;
}
- /* These start out identical to ir, but might be altered if we e.g. tabulate the interaction in the kernel */
- fr->nbkernel_elec_modifier = fr->coulomb_modifier;
- fr->nbkernel_vdw_modifier = fr->vdw_modifier;
-
- fr->rvdw = cutoff_inf(ir->rvdw);
- fr->rvdw_switch = ir->rvdw_switch;
- fr->rcoulomb = cutoff_inf(ir->rcoulomb);
- fr->rcoulomb_switch = ir->rcoulomb_switch;
-
- fr->bEwald = EEL_PME_EWALD(fr->eeltype);
-
- fr->reppow = mtop->ffparams.reppow;
-
if (ir->cutoff_scheme == ecutsGROUP)
{
- fr->bvdwtab = ((fr->vdwtype != evdwCUT || !gmx_within_tol(fr->reppow, 12.0, 10*GMX_DOUBLE_EPS))
- && !EVDW_PME(fr->vdwtype));
+ fr->bvdwtab = ((ic->vdwtype != evdwCUT || !gmx_within_tol(ic->reppow, 12.0, 10*GMX_DOUBLE_EPS))
+ && !EVDW_PME(ic->vdwtype));
/* We have special kernels for standard Ewald and PME, but the pme-switch ones are tabulated above */
- fr->bcoultab = !(fr->eeltype == eelCUT ||
- fr->eeltype == eelEWALD ||
- fr->eeltype == eelPME ||
- fr->eeltype == eelRF ||
- fr->eeltype == eelRF_ZERO);
+ fr->bcoultab = !(ic->eeltype == eelCUT ||
+ ic->eeltype == eelEWALD ||
+ ic->eeltype == eelPME ||
+ ic->eeltype == eelP3M_AD ||
+ ic->eeltype == eelRF ||
+ ic->eeltype == eelRF_ZERO);
/* If the user absolutely wants different switch/shift settings for coul/vdw, it is likely
* going to be faster to tabulate the interaction than calling the generic kernel.
fr->nbkernel_vdw_modifier == eintmodPOTSWITCH &&
bGenericKernelOnly == FALSE)
{
- if ((fr->rcoulomb_switch != fr->rvdw_switch) || (fr->rcoulomb != fr->rvdw))
+ if ((ic->rcoulomb_switch != ic->rvdw_switch) || (ic->rcoulomb != ic->rvdw))
{
fr->bcoultab = TRUE;
/* Once we tabulate electrostatics, we can use the switch function for LJ,
fr->nbkernel_elec_modifier == eintmodEXACTCUTOFF &&
(fr->nbkernel_vdw_modifier == eintmodPOTSWITCH || fr->nbkernel_vdw_modifier == eintmodPOTSHIFT))))
{
- if ((fr->rcoulomb != fr->rvdw) && (bGenericKernelOnly == FALSE))
+ if ((ic->rcoulomb != ic->rvdw) && (bGenericKernelOnly == FALSE))
{
fr->bcoultab = TRUE;
}
if (ir->cutoff_scheme == ecutsVERLET)
{
- if (!gmx_within_tol(fr->reppow, 12.0, 10*GMX_DOUBLE_EPS))
+ if (!gmx_within_tol(ic->reppow, 12.0, 10*GMX_DOUBLE_EPS))
{
gmx_fatal(FARGS, "Cut-off scheme %S only supports LJ repulsion power 12", ecutscheme_names[ir->cutoff_scheme]);
}
fr->bcoultab = FALSE;
}
- /* This now calculates sum for q and C6 */
- set_chargesum(fp, fr, mtop);
-
- /* Tables are used for direct ewald sum */
- if (fr->bEwald)
- {
- if (EEL_PME(ir->coulombtype))
- {
- if (fp)
- {
- fprintf(fp, "Will do PME sum in reciprocal space for electrostatic interactions.\n");
- }
- if (ir->coulombtype == eelP3M_AD)
- {
- please_cite(fp, "Hockney1988");
- please_cite(fp, "Ballenegger2012");
- }
- else
- {
- please_cite(fp, "Essmann95a");
- }
-
- if (ir->ewald_geometry == eewg3DC)
- {
- bool haveNetCharge = (fabs(fr->qsum[0]) > 1e-4 ||
- fabs(fr->qsum[1]) > 1e-4);
- if (fp)
- {
- fprintf(fp, "Using the Ewald3DC correction for systems with a slab geometry%s.\n",
- haveNetCharge ? " and net charge" : "");
- }
- please_cite(fp, "In-Chul99a");
- if (haveNetCharge)
- {
- please_cite(fp, "Ballenegger2009");
- }
- }
- }
- fr->ewaldcoeff_q = calc_ewaldcoeff_q(ir->rcoulomb, ir->ewald_rtol);
- init_ewald_tab(&(fr->ewald_table), ir, fp);
- if (fp)
- {
- fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for Ewald\n",
- 1/fr->ewaldcoeff_q);
- }
- }
-
- if (EVDW_PME(ir->vdwtype))
- {
- if (fp)
- {
- fprintf(fp, "Will do PME sum in reciprocal space for LJ dispersion interactions.\n");
- }
- please_cite(fp, "Essmann95a");
- fr->ewaldcoeff_lj = calc_ewaldcoeff_lj(ir->rvdw, ir->ewald_rtol_lj);
- if (fp)
- {
- fprintf(fp, "Using a Gaussian width (1/beta) of %g nm for LJ Ewald\n",
- 1/fr->ewaldcoeff_lj);
- }
- }
-
- /* Electrostatics */
- fr->epsilon_r = ir->epsilon_r;
- fr->epsilon_rf = ir->epsilon_rf;
- fr->fudgeQQ = mtop->ffparams.fudgeQQ;
+ /* 1-4 interaction electrostatics */
+ fr->fudgeQQ = mtop->ffparams.fudgeQQ;
/* Parameters for generalized RF */
fr->zsquare = 0.0;
fr->temp = 0.0;
- if (fr->eeltype == eelGRF)
+ if (ic->eeltype == eelGRF)
{
init_generalized_rf(fp, mtop, ir, fr);
}
- fr->bF_NoVirSum = (EEL_FULL(fr->eeltype) || EVDW_PME(fr->vdwtype) ||
+ fr->bF_NoVirSum = (EEL_FULL(ic->eeltype) || EVDW_PME(ic->vdwtype) ||
fr->forceProviders->hasForcesWithoutVirialContribution() ||
gmx_mtop_ftype_count(mtop, F_POSRES) > 0 ||
gmx_mtop_ftype_count(mtop, F_FBPOSRES) > 0);
{
fr->ntype = mtop->ffparams.atnr;
fr->nbfp = mk_nbfp(&mtop->ffparams, fr->bBHAM);
- if (EVDW_PME(fr->vdwtype))
+ if (EVDW_PME(ic->vdwtype))
{
fr->ljpme_c6grid = make_ljpme_c6grid(&mtop->ffparams, fr);
}
fr->egp_flags = ir->opts.egp_flags;
/* Van der Waals stuff */
- if ((fr->vdwtype != evdwCUT) && (fr->vdwtype != evdwUSER) && !fr->bBHAM)
+ if ((ic->vdwtype != evdwCUT) && (ic->vdwtype != evdwUSER) && !fr->bBHAM)
{
- if (fr->rvdw_switch >= fr->rvdw)
+ if (ic->rvdw_switch >= ic->rvdw)
{
gmx_fatal(FARGS, "rvdw_switch (%f) must be < rvdw (%f)",
- fr->rvdw_switch, fr->rvdw);
+ ic->rvdw_switch, ic->rvdw);
}
if (fp)
{
fprintf(fp, "Using %s Lennard-Jones, switch between %g and %g nm\n",
- (fr->eeltype == eelSWITCH) ? "switched" : "shifted",
- fr->rvdw_switch, fr->rvdw);
+ (ic->eeltype == eelSWITCH) ? "switched" : "shifted",
+ ic->rvdw_switch, ic->rvdw);
}
}
- if (fr->bBHAM && EVDW_PME(fr->vdwtype))
+ if (fr->bBHAM && EVDW_PME(ic->vdwtype))
{
gmx_fatal(FARGS, "LJ PME not supported with Buckingham");
}
- if (fr->bBHAM && (fr->vdwtype == evdwSHIFT || fr->vdwtype == evdwSWITCH))
+ if (fr->bBHAM && (ic->vdwtype == evdwSHIFT || ic->vdwtype == evdwSWITCH))
{
gmx_fatal(FARGS, "Switch/shift interaction not supported with Buckingham");
}
if (fp)
{
fprintf(fp, "Cut-off's: NS: %g Coulomb: %g %s: %g\n",
- fr->rlist, fr->rcoulomb, fr->bBHAM ? "BHAM" : "LJ", fr->rvdw);
+ fr->rlist, ic->rcoulomb, fr->bBHAM ? "BHAM" : "LJ", ic->rvdw);
}
fr->eDispCorr = ir->eDispCorr;
set_avcsixtwelve(fp, fr, mtop);
}
- if (fr->bBHAM)
- {
- set_bham_b_max(fp, fr, mtop);
- }
-
fr->gb_epsilon_solvent = ir->gb_epsilon_solvent;
/* Copy the GBSA data (radius, volume and surftens for each
}
}
- /* Set the charge scaling */
- if (fr->epsilon_r != 0)
- {
- fr->epsfac = ONE_4PI_EPS0/fr->epsilon_r;
- }
- else
- {
- /* eps = 0 is infinite dieletric: no coulomb interactions */
- fr->epsfac = 0;
- }
-
- /* Reaction field constants */
- if (EEL_RF(fr->eeltype))
- {
- calc_rffac(fp, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
- fr->rcoulomb, fr->temp, fr->zsquare, box,
- &fr->kappa, &fr->k_rf, &fr->c_rf);
- }
-
/* Construct tables for the group scheme. A little unnecessary to
* make both vdw and coul tables sometimes, but what the
* heck. Note that both cutoff schemes construct Ewald tables in
/* make tables for ordinary interactions */
if (bSomeNormalNbListsAreInUse)
{
- make_nbf_tables(fp, fr, rtab, tabfn, nullptr, nullptr, &fr->nblists[0]);
+ make_nbf_tables(fp, ic, rtab, tabfn, nullptr, nullptr, &fr->nblists[0]);
m = 1;
}
else
fr->gid2nblists[GID(egi, egj, ir->opts.ngener)] = m;
}
/* Read the table file with the two energy groups names appended */
- make_nbf_tables(fp, fr, rtab, tabfn,
+ make_nbf_tables(fp, ic, rtab, tabfn,
*mtop->groups.grpname[nm_ind[egi]],
*mtop->groups.grpname[nm_ind[egj]],
&fr->nblists[m]);
* switch/shift dispersion corrections in this case. */
if (fr->eDispCorr != edispcNO)
{
- fr->dispersionCorrectionTable = makeDispersionCorrectionTable(fp, fr, rtab, tabfn);
+ fr->dispersionCorrectionTable = makeDispersionCorrectionTable(fp, ic, rtab, tabfn);
}
/* We want to use unmodified tables for 1-4 coulombic
gmx_mtop_ftype_count(mtop, F_LJC14_Q) > 0 ||
gmx_mtop_ftype_count(mtop, F_LJC_PAIRS_NB) > 0)
{
- fr->pairsTable = make_tables(fp, fr, tabpfn, rtab,
+ fr->pairsTable = make_tables(fp, ic, tabpfn, rtab,
GMX_MAKETABLES_14ONLY);
}
fr->nthread_ewc = gmx_omp_nthreads_get(emntBonded);
snew(fr->ewc_t, fr->nthread_ewc);
- /* fr->ic is used both by verlet and group kernels (to some extent) now */
- init_interaction_const(fp, &fr->ic, fr);
- init_interaction_const_tables(fp, fr->ic, rtab);
-
if (fr->cutoff_scheme == ecutsVERLET)
{
// We checked the cut-offs in grompp, but double-check here.
}
}
-#define pr_real(fp, r) fprintf(fp, "%s: %e\n",#r, r)
-#define pr_int(fp, i) fprintf((fp), "%s: %d\n",#i, i)
-#define pr_bool(fp, b) fprintf((fp), "%s: %s\n",#b, gmx::boolToString(b))
-
-void pr_forcerec(FILE *fp, t_forcerec *fr)
-{
- int i;
-
- pr_real(fp, fr->rlist);
- pr_real(fp, fr->rcoulomb);
- pr_real(fp, fr->fudgeQQ);
- pr_bool(fp, fr->bGrid);
- /*pr_int(fp,fr->cg0);
- pr_int(fp,fr->hcg);*/
- for (i = 0; i < fr->nnblists; i++)
- {
- pr_int(fp, fr->nblists[i].table_elec_vdw->n);
- }
- pr_real(fp, fr->rcoulomb_switch);
- pr_real(fp, fr->rcoulomb);
-
- fflush(fp);
-}
-
/* Frees GPU memory and destroys the GPU context.
*
* Note that this function needs to be called even if GPUs are not used
/* Calculate the bonded GB-interactions using either table or analytical formula */
enerd->term[F_GBPOL] += gb_bonds_tab(x, f, fr->fshift, md->chargeA, &(fr->gbtabscale),
- fr->invsqrta, fr->dvda, fr->gbtab->data, idef, born->epsilon_r, born->gb_epsilon_solvent, fr->epsfac, pbc_null, graph);
+ fr->invsqrta, fr->dvda, fr->gbtab->data, idef, born->epsilon_r, born->gb_epsilon_solvent, fr->ic->epsfac, pbc_null, graph);
/* Calculate self corrections to the GB energies - currently only A state used! (FIXME) */
- enerd->term[F_GBPOL] += calc_gb_selfcorrections(cr, born->nr, md->chargeA, born, fr->dvda, fr->epsfac);
+ enerd->term[F_GBPOL] += calc_gb_selfcorrections(cr, born->nr, md->chargeA, born, fr->dvda, fr->ic->epsfac);
/* If parallel, sum the derivative of the potential w.r.t the born radii */
if (DOMAINDECOMP(cr))
* will be when we use a cutoff.
* For small systems (n<1000) it is easier to always use full matrix format, though.
*/
- if (EEL_FULL(fr->eeltype) || fr->rlist == 0.0)
+ if (EEL_FULL(fr->ic->eeltype) || fr->rlist == 0.0)
{
GMX_LOG(mdlog.warning).appendText("Non-cutoff electrostatics used, forcing full Hessian format.");
bSparse = FALSE;
ielecmod = fr->nbkernel_elec_modifier;
ivdwmod = fr->nbkernel_vdw_modifier;
type = GMX_NBLIST_INTERACTION_STANDARD;
- bElecAndVdwSwitchDiffers = ( (fr->rcoulomb_switch != fr->rvdw_switch) || (fr->rcoulomb != fr->rvdw));
+ bElecAndVdwSwitchDiffers = ( (fr->ic->rcoulomb_switch != fr->ic->rvdw_switch) || (fr->ic->rcoulomb != fr->ic->rvdw));
fr->ns->bCGlist = (getenv("GMX_NBLISTCG") != nullptr);
if (!fr->ns->bCGlist)
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
start = mdatoms->nr - fr->n_tpi;
}
- ek = fr->epsfac*fr->k_rf;
- ec = fr->epsfac*fr->c_rf;
+ ek = fr->ic->epsfac*fr->ic->k_rf;
+ ec = fr->ic->epsfac*fr->ic->c_rf;
chargeA = mdatoms->chargeA;
chargeB = mdatoms->chargeB;
AA = excl->a;
void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf, real Rc, real Temp,
real zsq, matrix box,
- real *kappa, real *krf, real *crf)
+ real *krf, real *crf)
{
/* Compute constants for Generalized reaction field */
- real k1, k2, I, vol, rmin;
+ real kappa, k1, k2, I, rmin;
+ real vol = 0;
if (EEL_RF(eel))
{
- vol = det(box);
if (eel == eelGRF)
{
/* Consistency check */
" Generalized Reaction Field\n", Temp);
}
/* Ionic strength (only needed for eelGRF */
+ vol = det(box);
I = 0.5*zsq/vol;
- *kappa = std::sqrt(2*I/(EPSILON0*eps_rf*BOLTZ*Temp));
+ kappa = std::sqrt(2*I/(EPSILON0*eps_rf*BOLTZ*Temp));
}
else
{
I = 0;
- *kappa = 0;
+ kappa = 0;
}
/* eps == 0 signals infinite dielectric */
}
else
{
- k1 = 1 + *kappa*Rc;
- k2 = eps_rf*gmx::square((real)(*kappa*Rc));
+ k1 = 1 + kappa*Rc;
+ k2 = eps_rf*gmx::square((real)(kappa*Rc));
*krf = ((eps_rf - eps_r)*k1 + 0.5*k2)/((2*eps_rf + eps_r)*k1 + k2)/(Rc*Rc*Rc);
}
fprintf(fplog, "%s:\n"
"epsRF = %10g, I = %10g, volume = %10g, kappa = %10g\n"
"rc = %10g, krf = %10g, crf = %10g, epsfac = %10g\n",
- eel_names[eel], eps_rf, I, vol, *kappa, Rc, *krf, *crf,
+ eel_names[eel], eps_rf, I, vol, kappa, Rc, *krf, *crf,
ONE_4PI_EPS0/eps_r);
}
else
/* Now add the forces, this is local */
sum_forces(f, fr->f_novirsum);
- if (EEL_FULL(fr->eeltype))
+ if (EEL_FULL(fr->ic->eeltype))
{
/* Add the mesh contribution to the virial */
m_add(vir_force, fr->vir_el_recip, vir_force);
}
- if (EVDW_PME(fr->vdwtype))
+ if (EVDW_PME(fr->ic->vdwtype))
{
/* Add the mesh contribution to the virial */
m_add(vir_force, fr->vir_lj_recip, vir_force);
* When we do not calculate the virial, fr->f_novirsum = f,
* so we have already communicated these forces.
*/
- if (EEL_FULL(fr->eeltype) && cr->dd->n_intercg_excl &&
+ if (EEL_FULL(fr->ic->eeltype) && cr->dd->n_intercg_excl &&
(flags & GMX_FORCE_VIRIAL))
{
dd_move_f(cr->dd, as_rvec_array(fr->f_novirsum->data()), nullptr);
fr->virdiffsix = 0;
fr->virdifftwelve = 0;
+ const interaction_const_t *ic = fr->ic;
+
if (eDispCorr != edispcNO)
{
for (i = 0; i < 2; i++)
eners[i] = 0;
virs[i] = 0;
}
- if ((fr->vdw_modifier == eintmodPOTSHIFT) ||
- (fr->vdw_modifier == eintmodPOTSWITCH) ||
- (fr->vdw_modifier == eintmodFORCESWITCH) ||
- (fr->vdwtype == evdwSHIFT) ||
- (fr->vdwtype == evdwSWITCH))
+ if ((ic->vdw_modifier == eintmodPOTSHIFT) ||
+ (ic->vdw_modifier == eintmodPOTSWITCH) ||
+ (ic->vdw_modifier == eintmodFORCESWITCH) ||
+ (ic->vdwtype == evdwSHIFT) ||
+ (ic->vdwtype == evdwSWITCH))
{
- if (((fr->vdw_modifier == eintmodPOTSWITCH) ||
- (fr->vdw_modifier == eintmodFORCESWITCH) ||
- (fr->vdwtype == evdwSWITCH)) && fr->rvdw_switch == 0)
+ if (((ic->vdw_modifier == eintmodPOTSWITCH) ||
+ (ic->vdw_modifier == eintmodFORCESWITCH) ||
+ (ic->vdwtype == evdwSWITCH)) && ic->rvdw_switch == 0)
{
gmx_fatal(FARGS,
"With dispersion correction rvdw-switch can not be zero "
- "for vdw-type = %s", evdw_names[fr->vdwtype]);
+ "for vdw-type = %s", evdw_names[ic->vdwtype]);
}
/* TODO This code depends on the logic in tables.c that
vdwtab = fr->dispersionCorrectionTable->data;
/* Round the cut-offs to exact table values for precision */
- ri0 = static_cast<int>(floor(fr->rvdw_switch*scale));
- ri1 = static_cast<int>(ceil(fr->rvdw*scale));
+ ri0 = static_cast<int>(floor(ic->rvdw_switch*scale));
+ ri1 = static_cast<int>(ceil(ic->rvdw*scale));
/* The code below has some support for handling force-switching, i.e.
* when the force (instead of potential) is switched over a limited
* we need to calculate the constant shift up to the point where we
* start modifying the potential.
*/
- ri0 = (fr->vdw_modifier == eintmodPOTSHIFT) ? ri1 : ri0;
+ ri0 = (ic->vdw_modifier == eintmodPOTSHIFT) ? ri1 : ri0;
r0 = ri0/scale;
rc3 = r0*r0*r0;
rc9 = rc3*rc3*rc3;
- if ((fr->vdw_modifier == eintmodFORCESWITCH) ||
- (fr->vdwtype == evdwSHIFT))
+ if ((ic->vdw_modifier == eintmodFORCESWITCH) ||
+ (ic->vdwtype == evdwSHIFT))
{
/* Determine the constant energy shift below rvdw_switch.
* Table has a scale factor since we have scaled it down to compensate
fr->enershiftsix = (real)(-1.0/(rc3*rc3)) - 6.0*vdwtab[8*ri0];
fr->enershifttwelve = (real)( 1.0/(rc9*rc3)) - 12.0*vdwtab[8*ri0 + 4];
}
- else if (fr->vdw_modifier == eintmodPOTSHIFT)
+ else if (ic->vdw_modifier == eintmodPOTSHIFT)
{
fr->enershiftsix = (real)(-1.0/(rc3*rc3));
fr->enershifttwelve = (real)( 1.0/(rc9*rc3));
virs[0] += 8.0*M_PI/rc3;
virs[1] += -16.0*M_PI/(3.0*rc9);
}
- else if (fr->vdwtype == evdwCUT ||
- EVDW_PME(fr->vdwtype) ||
- fr->vdwtype == evdwUSER)
+ else if (ic->vdwtype == evdwCUT ||
+ EVDW_PME(ic->vdwtype) ||
+ ic->vdwtype == evdwUSER)
{
- if (fr->vdwtype == evdwUSER && fplog)
+ if (ic->vdwtype == evdwUSER && fplog)
{
fprintf(fplog,
"WARNING: using dispersion correction with user tables\n");
* can be used here.
*/
- rc3 = fr->rvdw*fr->rvdw*fr->rvdw;
+ rc3 = ic->rvdw*ic->rvdw*ic->rvdw;
rc9 = rc3*rc3*rc3;
/* Contribution beyond the cut-off */
eners[0] += -4.0*M_PI/(3.0*rc3);
eners[1] += 4.0*M_PI/(9.0*rc9);
- if (fr->vdw_modifier == eintmodPOTSHIFT)
+ if (ic->vdw_modifier == eintmodPOTSHIFT)
{
/* Contribution within the cut-off */
eners[0] += -4.0*M_PI/(3.0*rc3);
{
gmx_fatal(FARGS,
"Dispersion correction is not implemented for vdw-type = %s",
- evdw_names[fr->vdwtype]);
+ evdw_names[ic->vdwtype]);
}
/* When we deprecate the group kernels the code below can go too */
- if (fr->vdwtype == evdwPME && fr->cutoff_scheme == ecutsGROUP)
+ if (ic->vdwtype == evdwPME && fr->cutoff_scheme == ecutsGROUP)
{
/* Calculate self-interaction coefficient (assuming that
* the reciprocal-space contribution is constant in the
* region that contributes to the self-interaction).
*/
- fr->enershiftsix = gmx::power6(fr->ewaldcoeff_lj) / 6.0;
+ fr->enershiftsix = gmx::power6(ic->ewaldcoeff_lj) / 6.0;
- eners[0] += -gmx::power3(std::sqrt(M_PI)*fr->ewaldcoeff_lj)/3.0;
- virs[0] += gmx::power3(std::sqrt(M_PI)*fr->ewaldcoeff_lj);
+ eners[0] += -gmx::power3(std::sqrt(M_PI)*ic->ewaldcoeff_lj)/3.0;
+ virs[0] += gmx::power3(std::sqrt(M_PI)*ic->ewaldcoeff_lj);
}
fr->enerdiffsix = eners[0];
bCharge |= (mdatoms->chargeA[i] != 0 ||
(mdatoms->chargeB && mdatoms->chargeB[i] != 0));
}
- bRFExcl = (bCharge && EEL_RF(fr->eeltype));
+ bRFExcl = (bCharge && EEL_RF(fr->ic->eeltype));
calc_cgcm(fplog, cg_tp, cg_tp+1, &(top->cgs), as_rvec_array(state_global->x.data()), fr->cg_cm);
if (bCavity)
{
nener += 1;
}
- if (EEL_FULL(fr->eeltype))
+ if (EEL_FULL(fr->ic->eeltype))
{
nener += 1;
}
sprintf(str, "f. <U\\sRF excl\\Ne\\S-\\betaU\\N>");
leg[e++] = gmx_strdup(str);
}
- if (EEL_FULL(fr->eeltype))
+ if (EEL_FULL(fr->ic->eeltype))
{
sprintf(str, "f. <U\\sCoul recip\\Ne\\S-\\betaU\\N>");
leg[e++] = gmx_strdup(str);
{
sum_UgembU[e++] += enerd->term[F_RF_EXCL]*embU;
}
- if (EEL_FULL(fr->eeltype))
+ if (EEL_FULL(fr->ic->eeltype))
{
sum_UgembU[e++] += enerd->term[F_COUL_RECIP]*embU;
}
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*groups->grpname[nm_ind[egp]],
*groups->grpname[nm_ind[negp_pp+w]],
ftp2ext(efXVG));
- fr->wall_tab[w][egp] = make_tables(fplog, fr, buf, 0,
+ fr->wall_tab[w][egp] = make_tables(fplog, fr->ic, buf, 0,
GMX_MAKETABLES_FORCEUSER);
/* Since wall have no charge, we can compress the table */
*/
real rlist;
- /* Dielectric constant resp. multiplication factor for charges */
+ /* Parameters for generalized reaction field */
real zsquare, temp;
- real epsilon_r, epsilon_rf, epsfac;
-
- /* Constants for reaction fields */
- real kappa, k_rf, c_rf;
/* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
double qsum[2];
struct t_forcetable *pairsTable; /* for 1-4 interactions, [pairs] and [pairs_nb] */
- /* PPPM & Shifting stuff */
- int coulomb_modifier;
- real rcoulomb_switch, rcoulomb;
- real *phi;
-
- /* VdW stuff */
- int vdw_modifier;
- double reppow;
- real rvdw_switch, rvdw;
- real bham_b_max;
-
/* Free energy */
int efep;
real sc_alphavdw;
real sc_sigma6_min;
/* NS Stuff */
- int eeltype;
- int vdwtype;
int cg0, hcg;
/* solvent_opt contains the enum for the most common solvent
* in the system, which will be optimized.
tensor vir_lj_recip;
/* PME/Ewald stuff */
- gmx_bool bEwald;
- real ewaldcoeff_q;
- real ewaldcoeff_lj;
struct gmx_ewald_tab_t *ewald_table;
/* Virial Stuff */
#ifndef GMX_MDTYPES_INTERACTION_CONST_H
#define GMX_MDTYPES_INTERACTION_CONST_H
+#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
#ifdef __cplusplus
/* VdW */
int vdwtype;
int vdw_modifier;
+ double reppow;
real rvdw;
real rvdw_switch;
struct shift_consts_t dispersion_shift;
struct shift_consts_t repulsion_shift;
struct switch_consts_t vdw_switch;
+ gmx_bool useBuckingham;
+ real buckinghamBMax;
/* TODO: remove this variable, used for not modyfing the group kernels,
* it is equal to -dispersion_shift->cpot
*/
/* Coulomb */
real rcoulomb;
+ real rcoulomb_switch;
/* PME/Ewald */
real ewaldcoeff_q;
sfree(td->f);
}
-static void fill_table(t_tabledata *td, int tp, const t_forcerec *fr,
+static void fill_table(t_tabledata *td, int tp, const interaction_const_t *ic,
gmx_bool b14only)
{
/* Fill the table according to the formulas in the manual.
double ksw, swi, swi1;
/* Temporary parameters */
gmx_bool bPotentialSwitch, bForceSwitch, bPotentialShift;
- double ewc = fr->ewaldcoeff_q;
- double ewclj = fr->ewaldcoeff_lj;
+ double ewc = ic->ewaldcoeff_q;
+ double ewclj = ic->ewaldcoeff_lj;
double Vcut = 0;
if (b14only)
bPotentialSwitch = ((tp == etabLJ6Switch) || (tp == etabLJ12Switch) ||
(tp == etabCOULSwitch) ||
(tp == etabEwaldSwitch) || (tp == etabEwaldUserSwitch) ||
- (tprops[tp].bCoulomb && (fr->coulomb_modifier == eintmodPOTSWITCH)) ||
- (!tprops[tp].bCoulomb && (fr->vdw_modifier == eintmodPOTSWITCH)));
+ (tprops[tp].bCoulomb && (ic->coulomb_modifier == eintmodPOTSWITCH)) ||
+ (!tprops[tp].bCoulomb && (ic->vdw_modifier == eintmodPOTSWITCH)));
bForceSwitch = ((tp == etabLJ6Shift) || (tp == etabLJ12Shift) ||
(tp == etabShift) ||
- (tprops[tp].bCoulomb && (fr->coulomb_modifier == eintmodFORCESWITCH)) ||
- (!tprops[tp].bCoulomb && (fr->vdw_modifier == eintmodFORCESWITCH)));
- bPotentialShift = ((tprops[tp].bCoulomb && (fr->coulomb_modifier == eintmodPOTSHIFT)) ||
- (!tprops[tp].bCoulomb && (fr->vdw_modifier == eintmodPOTSHIFT)));
+ (tprops[tp].bCoulomb && (ic->coulomb_modifier == eintmodFORCESWITCH)) ||
+ (!tprops[tp].bCoulomb && (ic->vdw_modifier == eintmodFORCESWITCH)));
+ bPotentialShift = ((tprops[tp].bCoulomb && (ic->coulomb_modifier == eintmodPOTSHIFT)) ||
+ (!tprops[tp].bCoulomb && (ic->vdw_modifier == eintmodPOTSHIFT)));
}
- reppow = fr->reppow;
+ reppow = ic->reppow;
if (tprops[tp].bCoulomb)
{
- r1 = fr->rcoulomb_switch;
- rc = fr->rcoulomb;
+ r1 = ic->rcoulomb_switch;
+ rc = ic->rcoulomb;
}
else
{
- r1 = fr->rvdw_switch;
- rc = fr->rvdw;
+ r1 = ic->rvdw_switch;
+ rc = ic->rvdw;
}
if (bPotentialSwitch)
{
break;
case etabRF:
case etabRF_ZERO:
- Vtab = 1.0/r + fr->k_rf*r2 - fr->c_rf;
- Ftab = 1.0/r2 - 2*fr->k_rf*r;
+ Vtab = 1.0/r + ic->k_rf*r2 - ic->c_rf;
+ Ftab = 1.0/r2 - 2*ic->k_rf*r;
if (tp == etabRF_ZERO && r >= rc)
{
Vtab = 0;
}
}
-static void set_table_type(int tabsel[], const t_forcerec *fr, gmx_bool b14only)
+static void set_table_type(int tabsel[], const interaction_const_t *ic, gmx_bool b14only)
{
int eltype, vdwtype;
if (b14only)
{
- switch (fr->eeltype)
+ switch (ic->eeltype)
{
case eelUSER:
case eelPMEUSER:
}
else
{
- eltype = fr->eeltype;
+ eltype = ic->eeltype;
}
switch (eltype)
tabsel[etiCOUL] = etabShift;
break;
case eelSHIFT:
- if (fr->rcoulomb > fr->rcoulomb_switch)
+ if (ic->rcoulomb > ic->rcoulomb_switch)
{
tabsel[etiCOUL] = etabShift;
}
}
/* Van der Waals time */
- if (fr->bBHAM && !b14only)
+ if (ic->useBuckingham && !b14only)
{
tabsel[etiLJ6] = etabLJ6;
tabsel[etiLJ12] = etabEXPMIN;
}
else
{
- if (b14only && fr->vdwtype != evdwUSER)
+ if (b14only && ic->vdwtype != evdwUSER)
{
vdwtype = evdwCUT;
}
else
{
- vdwtype = fr->vdwtype;
+ vdwtype = ic->vdwtype;
}
switch (vdwtype)
__FILE__, __LINE__);
}
- if (!b14only && fr->vdw_modifier != eintmodNONE)
+ if (!b14only && ic->vdw_modifier != eintmodNONE)
{
- if (fr->vdw_modifier != eintmodPOTSHIFT &&
- fr->vdwtype != evdwCUT)
+ if (ic->vdw_modifier != eintmodPOTSHIFT &&
+ ic->vdwtype != evdwCUT)
{
gmx_incons("Potential modifiers other than potential-shift are only implemented for LJ cut-off");
}
/* LJ-PME and other (shift-only) modifiers are handled by applying the modifiers
* to the original interaction forms when we fill the table, so we only check cutoffs here.
*/
- if (fr->vdwtype == evdwCUT)
+ if (ic->vdwtype == evdwCUT)
{
- switch (fr->vdw_modifier)
+ switch (ic->vdw_modifier)
{
case eintmodNONE:
case eintmodPOTSHIFT:
}
t_forcetable *make_tables(FILE *out,
- const t_forcerec *fr,
+ const interaction_const_t *ic,
const char *fn,
real rtab, int flags)
{
}
else
{
- set_table_type(tabsel, fr, b14only);
+ set_table_type(tabsel, ic, b14only);
}
snew(td, etiNR);
table->r = rtab;
if (!ETAB_USER(tabsel[k]))
{
real scale = table->scale;
- if (fr->bBHAM && (fr->bham_b_max != 0) && tabsel[k] == etabEXPMIN)
+ if (ic->useBuckingham &&
+ (ic->buckinghamBMax != 0) &&
+ tabsel[k] == etabEXPMIN)
{
- scale /= fr->bham_b_max;
+ scale /= ic->buckinghamBMax;
}
init_table(table->n, nx0, scale, &(td[k]), !useUserTable);
- fill_table(&(td[k]), tabsel[k], fr, b14only);
+ fill_table(&(td[k]), tabsel[k], ic, b14only);
if (out)
{
fprintf(out, "Generated table with %d data points for %s%s.\n"
return tab;
}
-t_forcetable *makeDispersionCorrectionTable(FILE *fp,
- t_forcerec *fr, real rtab,
- const char *tabfn)
+t_forcetable *makeDispersionCorrectionTable(FILE *fp,
+ const interaction_const_t *ic,
+ real rtab,
+ const char *tabfn)
{
t_forcetable *dispersionCorrectionTable = nullptr;
return dispersionCorrectionTable;
}
- t_forcetable *fullTable = make_tables(fp, fr, tabfn, rtab, 0);
+ t_forcetable *fullTable = make_tables(fp, ic, tabfn, rtab, 0);
/* Copy the contents of the table to one that has just dispersion
* and repulsion, to improve cache performance. We want the table
* data to be aligned to 32-byte boundaries. The pointers could be
/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2012,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2012,2014,2015,2016,2017, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
/*! \brief Return tables for inner loops.
*
* \param fp Log file pointer
- * \param fr Force record
+ * \param ic Non-bonded interaction constants
* \param fn File name from which to read user tables
* \param rtab Largest interaction distance to tabulate
* \param flags Flags to select table settings
* \return Pointer to inner loop table structure
*/
t_forcetable *make_tables(FILE *fp,
- const t_forcerec *fr,
+ const interaction_const_t *ic,
const char *fn, real rtab, int flags);
/*! \brief Return a table for bonded interactions,
/*! \brief Construct and return tabulated dispersion and repulsion interactions
*
* This table can be used to compute long-range dispersion corrections */
-t_forcetable *makeDispersionCorrectionTable(FILE *fp, t_forcerec *fr,
+t_forcetable *makeDispersionCorrectionTable(FILE *fp, const interaction_const_t *ic,
real rtab, const char *tabfn);
#endif /* GMX_TABLES_FORCETABLE_H */
/* PME tuning is only supported in the Verlet scheme, with PME for
* Coulomb. It is not supported with only LJ PME, or for
* reruns. */
- bPMETune = (mdrunOptions.tunePme && EEL_PME(fr->eeltype) && !bRerunMD &&
+ bPMETune = (mdrunOptions.tunePme && EEL_PME(fr->ic->eeltype) && !bRerunMD &&
!mdrunOptions.reproducible && ir->cutoff_scheme != ecutsGROUP);
if (bPMETune)
{
}
}
- if (EEL_PME(fr->eeltype) || EVDW_PME(fr->vdwtype))
+ if (EEL_PME(fr->ic->eeltype) || EVDW_PME(fr->ic->vdwtype))
{
- ewaldcoeff_q = fr->ewaldcoeff_q;
- ewaldcoeff_lj = fr->ewaldcoeff_lj;
+ ewaldcoeff_q = fr->ic->ewaldcoeff_q;
+ ewaldcoeff_lj = fr->ic->ewaldcoeff_lj;
pmedata = &fr->pmedata;
}
else
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff