/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
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* This source code is part of
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* G R O M A C S
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* GROningen MAchine for Chemical Simulations
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* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
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*/
#define STATE_A 0
#define STATE_B 1
#define NSTATES 2
- int i,j,n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
- real shX,shY,shZ;
- real Fscal,FscalC[NSTATES],FscalV[NSTATES],tx,ty,tz;
- real Vcoul[NSTATES],Vvdw[NSTATES];
- real rinv6,r,rt,rtC,rtV;
- real iqA,iqB;
- real qq[NSTATES],vctot,krsq;
- int ntiA,ntiB,tj[NSTATES];
- real Vvdw6, Vvdw12,vvtot;
- real ix,iy,iz,fix,fiy,fiz;
- real dx,dy,dz,rsq,rinv;
- real c6[NSTATES],c12[NSTATES];
- real LFC[NSTATES],LFV[NSTATES],DLF[NSTATES];
- double dvdl_coul,dvdl_vdw;
- real lfac_coul[NSTATES],dlfac_coul[NSTATES],lfac_vdw[NSTATES],dlfac_vdw[NSTATES];
- real sigma6[NSTATES],alpha_vdw_eff,alpha_coul_eff,sigma2_def,sigma2_min;
- real rp,rpm2,rC,rV,rinvC,rpinvC,rinvV,rpinvV;
- real sigma2[NSTATES],sigma_pow[NSTATES],sigma_powm2[NSTATES],rs,rs2;
- int do_coultab,do_vdwtab,do_tab,tab_elemsize;
- int n0,n1C,n1V,nnn;
- real Y,F,G,H,Fp,Geps,Heps2,epsC,eps2C,epsV,eps2V,VV,FF;
- int icoul,ivdw;
+ int i, j, n, ii, is3, ii3, k, nj0, nj1, jnr, j3, ggid;
+ real shX, shY, shZ;
+ real Fscal, FscalC[NSTATES], FscalV[NSTATES], tx, ty, tz;
+ real Vcoul[NSTATES], Vvdw[NSTATES];
+ real rinv6, r, rt, rtC, rtV;
+ real iqA, iqB;
+ real qq[NSTATES], vctot, krsq;
+ int ntiA, ntiB, tj[NSTATES];
+ real Vvdw6, Vvdw12, vvtot;
+ real ix, iy, iz, fix, fiy, fiz;
+ real dx, dy, dz, rsq, rinv;
+ real c6[NSTATES], c12[NSTATES];
+ real LFC[NSTATES], LFV[NSTATES], DLF[NSTATES];
+ double dvdl_coul, dvdl_vdw;
+ real lfac_coul[NSTATES], dlfac_coul[NSTATES], lfac_vdw[NSTATES], dlfac_vdw[NSTATES];
+ real sigma6[NSTATES], alpha_vdw_eff, alpha_coul_eff, sigma2_def, sigma2_min;
+ real rp, rpm2, rC, rV, rinvC, rpinvC, rinvV, rpinvV;
+ real sigma2[NSTATES], sigma_pow[NSTATES], sigma_powm2[NSTATES], rs, rs2;
+ int do_coultab, do_vdwtab, do_tab, tab_elemsize;
+ int n0, n1C, n1V, nnn;
+ real Y, F, G, H, Fp, Geps, Heps2, epsC, eps2C, epsV, eps2V, VV, FF;
+ int icoul, ivdw;
int nri;
int * iinr;
int * jindex;
real * VFtab;
real * x;
real * f;
- real facel,krf,crf;
+ real facel, krf, crf;
real * chargeA;
real * chargeB;
- real sigma6_min,sigma6_def,lam_power,sc_power,sc_r_power;
- real alpha_coul,alpha_vdw,lambda_coul,lambda_vdw,ewc;
+ real sigma6_min, sigma6_def, lam_power, sc_power, sc_r_power;
+ real alpha_coul, alpha_vdw, lambda_coul, lambda_vdw, ewc;
real * nbfp;
real * dvdl;
real * Vv;
real * Vc;
gmx_bool bDoForces;
- real rcoulomb,rvdw,factor_coul,factor_vdw,sh_invrc6;
- gmx_bool bExactElecCutoff,bExactVdwCutoff;
- real rcutoff,rcutoff2,rswitch,d,d2,swV3,swV4,swV5,swF2,swF3,swF4,sw,dsw,rinvcorr;
+ real rcoulomb, rvdw, factor_coul, factor_vdw, sh_invrc6;
+ gmx_bool bExactElecCutoff, bExactVdwCutoff;
+ real rcutoff, rcutoff2, rswitch, d, d2, swV3, swV4, swV5, swF2, swF3, swF4, sw, dsw, rinvcorr;
x = xx[0];
f = ff[0];
rvdw = fr->rvdw;
sh_invrc6 = fr->ic->sh_invrc6;
- if(fr->coulomb_modifier==eintmodPOTSWITCH || fr->vdw_modifier==eintmodPOTSWITCH)
+ if (fr->coulomb_modifier == eintmodPOTSWITCH || fr->vdw_modifier == eintmodPOTSWITCH)
{
- rcutoff = (fr->coulomb_modifier==eintmodPOTSWITCH) ? fr->rcoulomb : fr->rvdw;
+ rcutoff = (fr->coulomb_modifier == eintmodPOTSWITCH) ? fr->rcoulomb : fr->rvdw;
rcutoff2 = rcutoff*rcutoff;
- rswitch = (fr->coulomb_modifier==eintmodPOTSWITCH) ? fr->rcoulomb_switch : fr->rvdw_switch;
+ rswitch = (fr->coulomb_modifier == eintmodPOTSWITCH) ? fr->rcoulomb_switch : fr->rvdw_switch;
d = rcutoff-rswitch;
swV3 = -10.0/(d*d*d);
swV4 = 15.0/(d*d*d*d);
swF4 = 0.0;
}
- bExactElecCutoff = (fr->coulomb_modifier!=eintmodNONE) || fr->eeltype == eelRF_ZERO;
- bExactVdwCutoff = (fr->vdw_modifier!=eintmodNONE);
+ bExactElecCutoff = (fr->coulomb_modifier != eintmodNONE) || fr->eeltype == eelRF_ZERO;
+ bExactVdwCutoff = (fr->vdw_modifier != eintmodNONE);
/* fix compiler warnings */
nj1 = 0;
DLF[STATE_A] = -1;
DLF[STATE_B] = 1;
- for (i=0;i<NSTATES;i++)
+ for (i = 0; i < NSTATES; i++)
{
- lfac_coul[i] = (lam_power==2 ? (1-LFC[i])*(1-LFC[i]) : (1-LFC[i]));
- dlfac_coul[i] = DLF[i]*lam_power/sc_r_power*(lam_power==2 ? (1-LFC[i]) : 1);
- lfac_vdw[i] = (lam_power==2 ? (1-LFV[i])*(1-LFV[i]) : (1-LFV[i]));
- dlfac_vdw[i] = DLF[i]*lam_power/sc_r_power*(lam_power==2 ? (1-LFV[i]) : 1);
+ lfac_coul[i] = (lam_power == 2 ? (1-LFC[i])*(1-LFC[i]) : (1-LFC[i]));
+ dlfac_coul[i] = DLF[i]*lam_power/sc_r_power*(lam_power == 2 ? (1-LFC[i]) : 1);
+ lfac_vdw[i] = (lam_power == 2 ? (1-LFV[i])*(1-LFV[i]) : (1-LFV[i]));
+ dlfac_vdw[i] = DLF[i]*lam_power/sc_r_power*(lam_power == 2 ? (1-LFV[i]) : 1);
}
/* precalculate */
- sigma2_def = pow(sigma6_def,1.0/3.0);
- sigma2_min = pow(sigma6_min,1.0/3.0);
+ sigma2_def = pow(sigma6_def, 1.0/3.0);
+ sigma2_min = pow(sigma6_min, 1.0/3.0);
/* Ewald (not PME) table is special (icoul==enbcoulFEWALD) */
- do_coultab = (icoul==GMX_NBKERNEL_ELEC_CUBICSPLINETABLE);
- do_vdwtab = (ivdw==GMX_NBKERNEL_VDW_CUBICSPLINETABLE);
-
+ do_coultab = (icoul == GMX_NBKERNEL_ELEC_CUBICSPLINETABLE);
+ do_vdwtab = (ivdw == GMX_NBKERNEL_VDW_CUBICSPLINETABLE);
+
do_tab = do_coultab || do_vdwtab;
-
+
/* we always use the combined table here */
tab_elemsize = 12;
-
- for(n=0; (n<nri); n++)
+
+ for (n = 0; (n < nri); n++)
{
is3 = 3*shift[n];
- shX = shiftvec[is3];
+ shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
nj0 = jindex[n];
- nj1 = jindex[n+1];
- ii = iinr[n];
- ii3 = 3*ii;
+ nj1 = jindex[n+1];
+ ii = iinr[n];
+ ii3 = 3*ii;
ix = shX + x[ii3+0];
iy = shY + x[ii3+1];
iz = shZ + x[ii3+2];
iqB = facel*chargeB[ii];
ntiA = 2*ntype*typeA[ii];
ntiB = 2*ntype*typeB[ii];
- vctot = 0;
+ vctot = 0;
vvtot = 0;
- fix = 0;
- fiy = 0;
- fiz = 0;
-
- for(k=nj0; (k<nj1); k++)
+ fix = 0;
+ fiy = 0;
+ fiz = 0;
+
+ for (k = nj0; (k < nj1); k++)
{
- jnr = jjnr[k];
- j3 = 3*jnr;
- dx = ix - x[j3];
- dy = iy - x[j3+1];
- dz = iz - x[j3+2];
+ jnr = jjnr[k];
+ j3 = 3*jnr;
+ dx = ix - x[j3];
+ dy = iy - x[j3+1];
+ dz = iz - x[j3+2];
rsq = dx*dx+dy*dy+dz*dz;
rinv = gmx_invsqrt(rsq);
r = rsq*rinv;
if (sc_r_power == 6.0)
{
- rpm2 = rsq*rsq; /* r4 */
+ rpm2 = rsq*rsq; /* r4 */
rp = rpm2*rsq; /* r6 */
}
else if (sc_r_power == 48.0)
{
- rp = rsq*rsq*rsq; /* r6 */
- rp = rp*rp; /* r12 */
- rp = rp*rp; /* r24 */
- rp = rp*rp; /* r48 */
- rpm2 = rp/rsq; /* r46 */
+ rp = rsq*rsq*rsq; /* r6 */
+ rp = rp*rp; /* r12 */
+ rp = rp*rp; /* r24 */
+ rp = rp*rp; /* r48 */
+ rpm2 = rp/rsq; /* r46 */
}
else
{
- rp = pow(r,sc_r_power); /* not currently supported as input, but can handle it */
+ rp = pow(r, sc_r_power); /* not currently supported as input, but can handle it */
rpm2 = rp/rsq;
}
qq[STATE_A] = iqA*chargeA[jnr];
qq[STATE_B] = iqB*chargeB[jnr];
- for (i=0;i<NSTATES;i++)
+ for (i = 0; i < NSTATES; i++)
{
c6[i] = nbfp[tj[i]];
c12[i] = nbfp[tj[i]+1];
- if((c6[i] > 0) && (c12[i] > 0))
+ if ((c6[i] > 0) && (c12[i] > 0))
{
/* c12 is stored scaled with 12.0 and c6 is scaled with 6.0 - correct for this */
sigma6[i] = 0.5*c12[i]/c6[i];
- sigma2[i] = pow(sigma6[i],1.0/3.0);
+ sigma2[i] = pow(sigma6[i], 1.0/3.0);
/* should be able to get rid of this ^^^ internal pow call eventually. Will require agreement on
what data to store externally. Can't be fixed without larger scale changes, so not 4.6 */
- if (sigma6[i] < sigma6_min) { /* for disappearing coul and vdw with soft core at the same time */
+ if (sigma6[i] < sigma6_min) /* for disappearing coul and vdw with soft core at the same time */
+ {
sigma6[i] = sigma6_min;
sigma2[i] = sigma2_min;
}
sigma_pow[i] = sigma6[i];
sigma_powm2[i] = sigma6[i]/sigma2[i];
}
- else if (sc_r_power == 48.0)
+ else if (sc_r_power == 48.0)
{
- sigma_pow[i] = sigma6[i]*sigma6[i]; /* sigma^12 */
+ sigma_pow[i] = sigma6[i]*sigma6[i]; /* sigma^12 */
sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^24 */
sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^48 */
- sigma_powm2[i] = sigma_pow[i]/sigma2[i];
+ sigma_powm2[i] = sigma_pow[i]/sigma2[i];
}
- else
+ else
{ /* not really supported as input, but in here for testing the general case*/
- sigma_pow[i] = pow(sigma2[i],sc_r_power/2);
+ sigma_pow[i] = pow(sigma2[i], sc_r_power/2);
sigma_powm2[i] = sigma_pow[i]/(sigma2[i]);
}
}
/* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
- if ((c12[STATE_A] > 0) && (c12[STATE_B] > 0)) {
+ if ((c12[STATE_A] > 0) && (c12[STATE_B] > 0))
+ {
alpha_vdw_eff = 0;
alpha_coul_eff = 0;
- } else {
+ }
+ else
+ {
alpha_vdw_eff = alpha_vdw;
alpha_coul_eff = alpha_coul;
}
- for (i=0;i<NSTATES;i++)
+ for (i = 0; i < NSTATES; i++)
{
FscalC[i] = 0;
FscalV[i] = 0;
Vvdw[i] = 0;
/* Only spend time on A or B state if it is non-zero */
- if( (qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0) )
+ if ( (qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0) )
{
/* this section has to be inside the loop becaue of the dependence on sigma_pow */
rpinvC = 1.0/(alpha_coul_eff*lfac_coul[i]*sigma_pow[i]+rp);
- rinvC = pow(rpinvC,1.0/sc_r_power);
+ rinvC = pow(rpinvC, 1.0/sc_r_power);
rC = 1.0/rinvC;
-
+
rpinvV = 1.0/(alpha_vdw_eff*lfac_vdw[i]*sigma_pow[i]+rp);
- rinvV = pow(rpinvV,1.0/sc_r_power);
+ rinvV = pow(rpinvV, 1.0/sc_r_power);
rV = 1.0/rinvV;
- factor_coul = (rC<=rcoulomb) ? 1.0 : 0.0;
- factor_vdw = (rV<=rvdw) ? 1.0 : 0.0;
+ factor_coul = (rC <= rcoulomb) ? 1.0 : 0.0;
+ factor_vdw = (rV <= rvdw) ? 1.0 : 0.0;
if (do_tab)
{
n1V = tab_elemsize*n0;
}
- if(qq[i] != 0)
+ if (qq[i] != 0)
{
- switch(icoul)
+ switch (icoul)
{
case GMX_NBKERNEL_ELEC_COULOMB:
case GMX_NBKERNEL_ELEC_EWALD:
Vcoul[i] = qq[i]*rinvC;
FscalC[i] = Vcoul[i]*rpinvC;
break;
-
+
case GMX_NBKERNEL_ELEC_REACTIONFIELD:
/* reaction-field */
Vcoul[i] = qq[i]*(rinvC+krf*rC*rC-crf);
break;
}
- if(fr->coulomb_modifier==eintmodPOTSWITCH)
+ if (fr->coulomb_modifier == eintmodPOTSWITCH)
{
d = rC-rswitch;
- d = (d>0.0) ? d : 0.0;
+ d = (d > 0.0) ? d : 0.0;
d2 = d*d;
sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
dsw = d2*(swF2+d*(swF3+d*swF4));
FscalC[i] = FscalC[i]*sw + Vcoul[i]*dsw;
}
- if(bExactElecCutoff)
+ if (bExactElecCutoff)
{
- FscalC[i] = (rC<rcoulomb) ? FscalC[i] : 0.0;
- Vcoul[i] = (rC<rcoulomb) ? Vcoul[i] : 0.0;
+ FscalC[i] = (rC < rcoulomb) ? FscalC[i] : 0.0;
+ Vcoul[i] = (rC < rcoulomb) ? Vcoul[i] : 0.0;
}
}
- if((c6[i] != 0) || (c12[i] != 0))
+ if ((c6[i] != 0) || (c12[i] != 0))
{
- switch(ivdw)
+ switch (ivdw)
{
case GMX_NBKERNEL_VDW_LENNARDJONES:
/* cutoff LJ */
}
else
{
- rinv6 = pow(rinvV,6.0);
+ rinv6 = pow(rinvV, 6.0);
}
Vvdw6 = c6[i]*rinv6;
Vvdw12 = c12[i]*rinv6*rinv6;
- if(fr->vdw_modifier==eintmodPOTSHIFT)
+ if (fr->vdw_modifier == eintmodPOTSHIFT)
{
Vvdw[i] = ( (Vvdw12-c12[i]*sh_invrc6*sh_invrc6)*(1.0/12.0)
- -(Vvdw6-c6[i]*sh_invrc6)*(1.0/6.0));
+ -(Vvdw6-c6[i]*sh_invrc6)*(1.0/6.0));
}
else
{
break;
case GMX_NBKERNEL_VDW_BUCKINGHAM:
- gmx_fatal(FARGS,"Buckingham free energy not supported.");
+ gmx_fatal(FARGS, "Buckingham free energy not supported.");
break;
case GMX_NBKERNEL_VDW_CUBICSPLINETABLE:
break;
}
- if(fr->vdw_modifier==eintmodPOTSWITCH)
+ if (fr->vdw_modifier == eintmodPOTSWITCH)
{
d = rV-rswitch;
- d = (d>0.0) ? d : 0.0;
+ d = (d > 0.0) ? d : 0.0;
d2 = d*d;
sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
dsw = d2*(swF2+d*(swF3+d*swF4));
Vvdw[i] *= sw;
FscalV[i] = FscalV[i]*sw + Vvdw[i]*dsw;
- FscalV[i] = (rV<rvdw) ? FscalV[i] : 0.0;
- Vvdw[i] = (rV<rvdw) ? Vvdw[i] : 0.0;
+ FscalV[i] = (rV < rvdw) ? FscalV[i] : 0.0;
+ Vvdw[i] = (rV < rvdw) ? Vvdw[i] : 0.0;
}
}
}
Fscal = 0;
- if (icoul==GMX_NBKERNEL_ELEC_EWALD)
+ if (icoul == GMX_NBKERNEL_ELEC_EWALD)
{
/* because we compute the softcore normally,
- we have to remove the ewald short range portion. Done outside of
- the states loop because this part doesn't depend on the scaled R */
+ we have to remove the ewald short range portion. Done outside of
+ the states loop because this part doesn't depend on the scaled R */
if (r != 0)
{
FF = 0;
}
- for (i=0;i<NSTATES;i++)
+ for (i = 0; i < NSTATES; i++)
{
vctot -= LFC[i]*qq[i]*VV;
Fscal -= LFC[i]*qq[i]*FF;
}
/* Assemble A and B states */
- for (i=0;i<NSTATES;i++)
+ for (i = 0; i < NSTATES; i++)
{
vctot += LFC[i]*Vcoul[i];
vvtot += LFV[i]*Vvdw[i];
if (bDoForces)
{
- tx = Fscal*dx;
- ty = Fscal*dy;
- tz = Fscal*dz;
- fix = fix + tx;
- fiy = fiy + ty;
- fiz = fiz + tz;
+ tx = Fscal*dx;
+ ty = Fscal*dy;
+ tz = Fscal*dz;
+ fix = fix + tx;
+ fiy = fiy + ty;
+ fiz = fiz + tz;
f[j3] = f[j3] - tx;
f[j3+1] = f[j3+1] - ty;
f[j3+2] = f[j3+2] - tz;
* 12 flops per outer iteration
* 150 flops per inner iteration
*/
- inc_nrnb(nrnb,eNR_NBKERNEL_FREE_ENERGY,nlist->nri*12 + nlist->jindex[n]*150);
+ inc_nrnb(nrnb, eNR_NBKERNEL_FREE_ENERGY, nlist->nri*12 + nlist->jindex[n]*150);
}
real
-nb_free_energy_evaluate_single(real r2,real sc_r_power,real alpha_coul,real alpha_vdw,
- real tabscale,real *vftab,
+nb_free_energy_evaluate_single(real r2, real sc_r_power, real alpha_coul, real alpha_vdw,
+ real tabscale, real *vftab,
real qqA, real c6A, real c12A, real qqB, real c6B, real c12B,
- real LFC[2], real LFV[2],real DLF[2],
- real lfac_coul[2], real lfac_vdw[2],real dlfac_coul[2], real dlfac_vdw[2],
- real sigma6_def, real sigma6_min,real sigma2_def, real sigma2_min,
+ real LFC[2], real LFV[2], real DLF[2],
+ real lfac_coul[2], real lfac_vdw[2], real dlfac_coul[2], real dlfac_vdw[2],
+ real sigma6_def, real sigma6_min, real sigma2_def, real sigma2_min,
real *velectot, real *vvdwtot, real *dvdl)
{
- real r,rp,rpm2,rtab,eps,eps2,Y,F,Geps,Heps2,Fp,VV,FF,fscal;
- real qq[2],c6[2],c12[2],sigma6[2],sigma2[2],sigma_pow[2],sigma_powm2[2];
- real alpha_coul_eff,alpha_vdw_eff,dvdl_coul,dvdl_vdw;
- real rpinv,r_coul,r_vdw,velecsum,vvdwsum;
- real fscal_vdw[2],fscal_elec[2];
- real velec[2],vvdw[2];
- int i,ntab;
+ real r, rp, rpm2, rtab, eps, eps2, Y, F, Geps, Heps2, Fp, VV, FF, fscal;
+ real qq[2], c6[2], c12[2], sigma6[2], sigma2[2], sigma_pow[2], sigma_powm2[2];
+ real alpha_coul_eff, alpha_vdw_eff, dvdl_coul, dvdl_vdw;
+ real rpinv, r_coul, r_vdw, velecsum, vvdwsum;
+ real fscal_vdw[2], fscal_elec[2];
+ real velec[2], vvdw[2];
+ int i, ntab;
qq[0] = qqA;
qq[1] = qqB;
if (sc_r_power == 6.0)
{
- rpm2 = r2*r2; /* r4 */
+ rpm2 = r2*r2; /* r4 */
rp = rpm2*r2; /* r6 */
}
else if (sc_r_power == 48.0)
{
- rp = r2*r2*r2; /* r6 */
- rp = rp*rp; /* r12 */
- rp = rp*rp; /* r24 */
- rp = rp*rp; /* r48 */
- rpm2 = rp/r2; /* r46 */
+ rp = r2*r2*r2; /* r6 */
+ rp = rp*rp; /* r12 */
+ rp = rp*rp; /* r24 */
+ rp = rp*rp; /* r48 */
+ rpm2 = rp/r2; /* r46 */
}
else
{
- rp = pow(r2,0.5*sc_r_power); /* not currently supported as input, but can handle it */
+ rp = pow(r2, 0.5*sc_r_power); /* not currently supported as input, but can handle it */
rpm2 = rp/r2;
}
/* Loop over state A(0) and B(1) */
- for (i=0;i<2;i++)
+ for (i = 0; i < 2; i++)
{
- if((c6[i] > 0) && (c12[i] > 0))
+ if ((c6[i] > 0) && (c12[i] > 0))
{
/* The c6 & c12 coefficients now contain the constants 6.0 and 12.0, respectively.
* Correct for this by multiplying with (1/12.0)/(1/6.0)=6.0/12.0=0.5.
*/
sigma6[i] = 0.5*c12[i]/c6[i];
- sigma2[i] = pow(0.5*c12[i]/c6[i],1.0/3.0);
+ sigma2[i] = pow(0.5*c12[i]/c6[i], 1.0/3.0);
/* should be able to get rid of this ^^^ internal pow call eventually. Will require agreement on
- what data to store externally. Can't be fixed without larger scale changes, so not 4.6 */
- if (sigma6[i] < sigma6_min) { /* for disappearing coul and vdw with soft core at the same time */
+ what data to store externally. Can't be fixed without larger scale changes, so not 4.6 */
+ if (sigma6[i] < sigma6_min) /* for disappearing coul and vdw with soft core at the same time */
+ {
sigma6[i] = sigma6_min;
sigma2[i] = sigma2_min;
}
}
else if (sc_r_power == 48.0)
{
- sigma_pow[i] = sigma6[i]*sigma6[i]; /* sigma^12 */
+ sigma_pow[i] = sigma6[i]*sigma6[i]; /* sigma^12 */
sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^24 */
sigma_pow[i] = sigma_pow[i]*sigma_pow[i]; /* sigma^48 */
sigma_powm2[i] = sigma_pow[i]/sigma2[i];
}
else
{ /* not really supported as input, but in here for testing the general case*/
- sigma_pow[i] = pow(sigma2[i],sc_r_power/2);
+ sigma_pow[i] = pow(sigma2[i], sc_r_power/2);
sigma_powm2[i] = sigma_pow[i]/(sigma2[i]);
}
}
/* only use softcore if one of the states has a zero endstate - softcore is for avoiding infinities!*/
- if ((c12[0] > 0) && (c12[1] > 0)) {
+ if ((c12[0] > 0) && (c12[1] > 0))
+ {
alpha_vdw_eff = 0;
alpha_coul_eff = 0;
- } else {
+ }
+ else
+ {
alpha_vdw_eff = alpha_vdw;
alpha_coul_eff = alpha_coul;
}
/* Loop over A and B states again */
- for (i=0;i<2;i++)
+ for (i = 0; i < 2; i++)
{
fscal_elec[i] = 0;
fscal_vdw[i] = 0;
vvdw[i] = 0;
/* Only spend time on A or B state if it is non-zero */
- if( (qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0) )
+ if ( (qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0) )
{
/* Coulomb */
rpinv = 1.0/(alpha_coul_eff*lfac_coul[i]*sigma_pow[i]+rp);
- r_coul = pow(rpinv,-1.0/sc_r_power);
+ r_coul = pow(rpinv, -1.0/sc_r_power);
/* Electrostatics table lookup data */
rtab = r_coul*tabscale;
/* Vdw */
rpinv = 1.0/(alpha_vdw_eff*lfac_vdw[i]*sigma_pow[i]+rp);
- r_vdw = pow(rpinv,-1.0/sc_r_power);
+ r_vdw = pow(rpinv, -1.0/sc_r_power);
/* Vdw table lookup data */
rtab = r_vdw*tabscale;
ntab = rtab;
dvdl_coul = 0;
dvdl_vdw = 0;
fscal = 0;
- for (i=0;i<2;i++)
+ for (i = 0; i < 2; i++)
{
velecsum += LFC[i]*velec[i];
vvdwsum += LFV[i]*vvdw[i];
return fscal;
}
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff