}
template<class RealType>
-static inline RealType calculateRinv6(const RealType rinvV)
+static inline RealType calculateRinv6(const RealType rInvV)
{
- RealType rinv6 = rinvV * rinvV;
- return (rinv6 * rinv6 * rinv6);
+ RealType rInv6 = rInvV * rInvV;
+ return (rInv6 * rInv6 * rInv6);
}
template<class RealType>
-static inline RealType calculateVdw6(const RealType c6, const RealType rinv6)
+static inline RealType calculateVdw6(const RealType c6, const RealType rInv6)
{
- return (c6 * rinv6);
+ return (c6 * rInv6);
}
template<class RealType>
-static inline RealType calculateVdw12(const RealType c12, const RealType rinv6)
+static inline RealType calculateVdw12(const RealType c12, const RealType rInv6)
{
- return (c12 * rinv6 * rinv6);
+ return (c12 * rInv6 * rInv6);
}
/* reaction-field electrostatics */
template<class RealType>
static inline RealType reactionFieldScalarForce(const RealType qq,
- const RealType rinv,
+ const RealType rInv,
const RealType r,
const real krf,
const real two)
{
- return (qq * (rinv - two * krf * r * r));
+ return (qq * (rInv - two * krf * r * r));
}
template<class RealType>
static inline RealType reactionFieldPotential(const RealType qq,
- const RealType rinv,
+ const RealType rInv,
const RealType r,
const real krf,
const real potentialShift)
{
- return (qq * (rinv + krf * r * r - potentialShift));
+ return (qq * (rInv + krf * r * r - potentialShift));
}
/* Ewald electrostatics */
template<class RealType>
-static inline RealType ewaldScalarForce(const RealType coulomb, const RealType rinv)
+static inline RealType ewaldScalarForce(const RealType coulomb, const RealType rInv)
{
- return (coulomb * rinv);
+ return (coulomb * rInv);
}
template<class RealType>
-static inline RealType ewaldPotential(const RealType coulomb, const RealType rinv, const real potentialShift)
+static inline RealType ewaldPotential(const RealType coulomb, const RealType rInv, const real potentialShift)
{
- return (coulomb * (rinv - potentialShift));
+ return (coulomb * (rInv - potentialShift));
}
/* cutoff LJ */
const RealType c12,
const real repulsionShift,
const real dispersionShift,
- const real onesixth,
- const real onetwelfth)
+ const real oneSixth,
+ const real oneTwelfth)
{
- return ((v12 + c12 * repulsionShift) * onetwelfth - (v6 + c6 * dispersionShift) * onesixth);
+ return ((v12 + c12 * repulsionShift) * oneTwelfth - (v6 + c6 * dispersionShift) * oneSixth);
}
/* Ewald LJ */
-static inline real ewaldLennardJonesGridSubtract(const real c6grid, const real potentialShift, const real onesixth)
+static inline real ewaldLennardJonesGridSubtract(const real c6grid, const real potentialShift, const real oneSixth)
{
- return (c6grid * potentialShift * onesixth);
+ return (c6grid * potentialShift * oneSixth);
}
/* LJ Potential switch */
using IntType = typename DataTypes::IntType;
/* FIXME: How should these be handled with SIMD? */
- constexpr real onetwelfth = 1.0 / 12.0;
- constexpr real onesixth = 1.0 / 6.0;
+ constexpr real oneTwelfth = 1.0 / 12.0;
+ constexpr real oneSixth = 1.0 / 6.0;
constexpr real zero = 0.0;
constexpr real half = 0.5;
constexpr real one = 1.0;
// Extract data from interaction_const_t
const real facel = ic->epsfac;
- const real rcoulomb = ic->rcoulomb;
+ const real rCoulomb = ic->rcoulomb;
const real krf = ic->k_rf;
const real crf = ic->c_rf;
- const real sh_lj_ewald = ic->sh_lj_ewald;
- const real rvdw = ic->rvdw;
+ const real shLjEwald = ic->sh_lj_ewald;
+ const real rVdw = ic->rvdw;
const real dispersionShift = ic->dispersion_shift.cpot;
const real repulsionShift = ic->repulsion_shift.cpot;
GMX_RELEASE_ASSERT(!(vdwInteractionTypeIsEwald && vdwModifierIsPotSwitch),
"Can not apply soft-core to switched Ewald potentials");
- real dvdl_coul = 0;
- real dvdl_vdw = 0;
+ real dvdlCoul = 0;
+ real dvdlVdw = 0;
/* Lambda factor for state A, 1-lambda*/
real LFC[NSTATES], LFV[NSTATES];
DLF[STATE_A] = -1;
DLF[STATE_B] = 1;
- real lfac_coul[NSTATES], dlfac_coul[NSTATES], lfac_vdw[NSTATES], dlfac_vdw[NSTATES];
+ real lFacCoul[NSTATES], dlFacCoul[NSTATES], lFacVdw[NSTATES], dlFacVdw[NSTATES];
constexpr real sc_r_power = 6.0_real;
for (int 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);
+ lFacCoul[i] = (lam_power == 2 ? (1 - LFC[i]) * (1 - LFC[i]) : (1 - LFC[i]));
+ dlFacCoul[i] = DLF[i] * lam_power / sc_r_power * (lam_power == 2 ? (1 - LFC[i]) : 1);
+ lFacVdw[i] = (lam_power == 2 ? (1 - LFV[i]) * (1 - LFV[i]) : (1 - LFV[i]));
+ dlFacVdw[i] = DLF[i] * lam_power / sc_r_power * (lam_power == 2 ? (1 - LFV[i]) : 1);
}
// TODO: We should get rid of using pointers to real
const real iqB = facel * chargeB[ii];
const int ntiA = 2 * ntype * typeA[ii];
const int ntiB = 2 * ntype * typeB[ii];
- real vctot = 0;
- real vvtot = 0;
- real fix = 0;
- real fiy = 0;
- real fiz = 0;
+ real vCTot = 0;
+ real vVTot = 0;
+ real fIX = 0;
+ real fIY = 0;
+ real fIZ = 0;
for (int k = nj0; k < nj1; k++)
{
int tj[NSTATES];
const int jnr = jjnr[k];
const int j3 = 3 * jnr;
- RealType c6[NSTATES], c12[NSTATES], qq[NSTATES], Vcoul[NSTATES], Vvdw[NSTATES];
- RealType r, rinv, rp, rpm2;
- RealType alpha_vdw_eff, alpha_coul_eff, sigma6[NSTATES];
- const RealType dx = ix - x[j3];
- const RealType dy = iy - x[j3 + 1];
- const RealType dz = iz - x[j3 + 2];
- const RealType rsq = dx * dx + dy * dy + dz * dz;
- RealType FscalC[NSTATES], FscalV[NSTATES];
+ RealType c6[NSTATES], c12[NSTATES], qq[NSTATES], vCoul[NSTATES], vVdw[NSTATES];
+ RealType r, rInv, rp, rpm2;
+ RealType alphaVdwEff, alphaCoulEff, sigma6[NSTATES];
+ const RealType dX = ix - x[j3];
+ const RealType dY = iy - x[j3 + 1];
+ const RealType dZ = iz - x[j3 + 2];
+ const RealType rSq = dX * dX + dY * dY + dZ * dZ;
+ RealType fScalC[NSTATES], fScalV[NSTATES];
/* Check if this pair on the exlusions list.*/
const bool bPairIncluded = nlist->excl_fep == nullptr || nlist->excl_fep[k];
- if (rsq >= rcutoff_max2 && bPairIncluded)
+ if (rSq >= rcutoff_max2 && bPairIncluded)
{
/* We save significant time by skipping all code below.
* Note that with soft-core interactions, the actual cut-off
}
npair_within_cutoff++;
- if (rsq > rlistSquared)
+ if (rSq > rlistSquared)
{
numExcludedPairsBeyondRlist++;
}
- if (rsq > 0)
+ if (rSq > 0)
{
/* Note that unlike in the nbnxn kernels, we do not need
- * to clamp the value of rsq before taking the invsqrt
+ * to clamp the value of rSq before taking the invsqrt
* to avoid NaN in the LJ calculation, since here we do
* not calculate LJ interactions when C6 and C12 are zero.
*/
- rinv = gmx::invsqrt(rsq);
- r = rsq * rinv;
+ rInv = gmx::invsqrt(rSq);
+ r = rSq * rInv;
}
else
{
* But note that the potential is in general non-zero,
* since the soft-cored r will be non-zero.
*/
- rinv = 0;
+ rInv = 0;
r = 0;
}
if (useSoftCore)
{
- rpm2 = rsq * rsq; /* r4 */
- rp = rpm2 * rsq; /* r6 */
+ rpm2 = rSq * rSq; /* r4 */
+ rp = rpm2 * rSq; /* r6 */
}
else
{
* with not using soft-core, so we use power of 0 which gives
* the simplest math and cheapest code.
*/
- rpm2 = rinv * rinv;
+ rpm2 = rInv * rInv;
rp = 1;
}
- RealType Fscal = 0;
+ RealType fScal = 0;
qq[STATE_A] = iqA * chargeA[jnr];
qq[STATE_B] = iqB * chargeB[jnr];
/* 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))
{
- alpha_vdw_eff = 0;
- alpha_coul_eff = 0;
+ alphaVdwEff = 0;
+ alphaCoulEff = 0;
}
else
{
- alpha_vdw_eff = alpha_vdw;
- alpha_coul_eff = alpha_coul;
+ alphaVdwEff = alpha_vdw;
+ alphaCoulEff = alpha_coul;
}
}
for (int i = 0; i < NSTATES; i++)
{
- FscalC[i] = 0;
- FscalV[i] = 0;
- Vcoul[i] = 0;
- Vvdw[i] = 0;
+ fScalC[i] = 0;
+ fScalV[i] = 0;
+ vCoul[i] = 0;
+ vVdw[i] = 0;
- RealType rinvC, rinvV, rC, rV, rpinvC, rpinvV;
+ RealType rInvC, rInvV, rC, rV, rPInvC, rPInvV;
/* Only spend time on A or B state if it is non-zero */
if ((qq[i] != 0) || (c6[i] != 0) || (c12[i] != 0))
/* this section has to be inside the loop because of the dependence on sigma6 */
if (useSoftCore)
{
- rpinvC = one / (alpha_coul_eff * lfac_coul[i] * sigma6[i] + rp);
- pthRoot(rpinvC, &rinvC, &rC);
+ rPInvC = one / (alphaCoulEff * lFacCoul[i] * sigma6[i] + rp);
+ pthRoot(rPInvC, &rInvC, &rC);
if (scLambdasOrAlphasDiffer)
{
- rpinvV = one / (alpha_vdw_eff * lfac_vdw[i] * sigma6[i] + rp);
- pthRoot(rpinvV, &rinvV, &rV);
+ rPInvV = one / (alphaVdwEff * lFacVdw[i] * sigma6[i] + rp);
+ pthRoot(rPInvV, &rInvV, &rV);
}
else
{
/* We can avoid one expensive pow and one / operation */
- rpinvV = rpinvC;
- rinvV = rinvC;
+ rPInvV = rPInvC;
+ rInvV = rInvC;
rV = rC;
}
}
else
{
- rpinvC = 1;
- rinvC = rinv;
+ rPInvC = 1;
+ rInvC = rInv;
rC = r;
- rpinvV = 1;
- rinvV = rinv;
+ rPInvV = 1;
+ rInvV = rInv;
rV = r;
}
* and if we either include all entries in the list (no cutoff
* used in the kernel), or if we are within the cutoff.
*/
- bool computeElecInteraction = (elecInteractionTypeIsEwald && r < rcoulomb)
- || (!elecInteractionTypeIsEwald && rC < rcoulomb);
+ bool computeElecInteraction = (elecInteractionTypeIsEwald && r < rCoulomb)
+ || (!elecInteractionTypeIsEwald && rC < rCoulomb);
if ((qq[i] != 0) && computeElecInteraction)
{
if (elecInteractionTypeIsEwald)
{
- Vcoul[i] = ewaldPotential(qq[i], rinvC, sh_ewald);
- FscalC[i] = ewaldScalarForce(qq[i], rinvC);
+ vCoul[i] = ewaldPotential(qq[i], rInvC, sh_ewald);
+ fScalC[i] = ewaldScalarForce(qq[i], rInvC);
}
else
{
- Vcoul[i] = reactionFieldPotential(qq[i], rinvC, rC, krf, crf);
- FscalC[i] = reactionFieldScalarForce(qq[i], rinvC, rC, krf, two);
+ vCoul[i] = reactionFieldPotential(qq[i], rInvC, rC, krf, crf);
+ fScalC[i] = reactionFieldScalarForce(qq[i], rInvC, rC, krf, two);
}
}
* include all entries in the list (no cutoff used
* in the kernel), or if we are within the cutoff.
*/
- bool computeVdwInteraction = (vdwInteractionTypeIsEwald && r < rvdw)
- || (!vdwInteractionTypeIsEwald && rV < rvdw);
+ bool computeVdwInteraction = (vdwInteractionTypeIsEwald && r < rVdw)
+ || (!vdwInteractionTypeIsEwald && rV < rVdw);
if ((c6[i] != 0 || c12[i] != 0) && computeVdwInteraction)
{
- RealType rinv6;
+ RealType rInv6;
if (useSoftCore)
{
- rinv6 = rpinvV;
+ rInv6 = rPInvV;
}
else
{
- rinv6 = calculateRinv6(rinvV);
+ rInv6 = calculateRinv6(rInvV);
}
- RealType Vvdw6 = calculateVdw6(c6[i], rinv6);
- RealType Vvdw12 = calculateVdw12(c12[i], rinv6);
+ RealType vVdw6 = calculateVdw6(c6[i], rInv6);
+ RealType vVdw12 = calculateVdw12(c12[i], rInv6);
- Vvdw[i] = lennardJonesPotential(Vvdw6, Vvdw12, c6[i], c12[i], repulsionShift,
- dispersionShift, onesixth, onetwelfth);
- FscalV[i] = lennardJonesScalarForce(Vvdw6, Vvdw12);
+ vVdw[i] = lennardJonesPotential(
+ vVdw6, vVdw12, c6[i], c12[i], repulsionShift, dispersionShift, oneSixth, oneTwelfth);
+ fScalV[i] = lennardJonesScalarForce(vVdw6, vVdw12);
if (vdwInteractionTypeIsEwald)
{
/* Subtract the grid potential at the cut-off */
- Vvdw[i] += ewaldLennardJonesGridSubtract(nbfp_grid[tj[i]],
- sh_lj_ewald, onesixth);
+ vVdw[i] += ewaldLennardJonesGridSubtract(
+ nbfp_grid[tj[i]], shLjEwald, oneSixth);
}
if (vdwModifierIsPotSwitch)
one + d2 * d * (vdw_swV3 + d * (vdw_swV4 + d * vdw_swV5));
const RealType dsw = d2 * (vdw_swF2 + d * (vdw_swF3 + d * vdw_swF4));
- FscalV[i] = potSwitchScalarForceMod(FscalV[i], Vvdw[i], sw, rV,
- rvdw, dsw, zero);
- Vvdw[i] = potSwitchPotentialMod(Vvdw[i], sw, rV, rvdw, zero);
+ fScalV[i] = potSwitchScalarForceMod(
+ fScalV[i], vVdw[i], sw, rV, rVdw, dsw, zero);
+ vVdw[i] = potSwitchPotentialMod(vVdw[i], sw, rV, rVdw, zero);
}
}
- /* FscalC (and FscalV) now contain: dV/drC * rC
+ /* fScalC (and fScalV) now contain: dV/drC * rC
* Now we multiply by rC^-p, so it will be: dV/drC * rC^1-p
* Further down we first multiply by r^p-2 and then by
* the vector r, which in total gives: dV/drC * (r/rC)^1-p
*/
- FscalC[i] *= rpinvC;
- FscalV[i] *= rpinvV;
+ fScalC[i] *= rPInvC;
+ fScalV[i] *= rPInvV;
}
} // end for (int i = 0; i < NSTATES; i++)
/* Assemble A and B states */
for (int i = 0; i < NSTATES; i++)
{
- vctot += LFC[i] * Vcoul[i];
- vvtot += LFV[i] * Vvdw[i];
+ vCTot += LFC[i] * vCoul[i];
+ vVTot += LFV[i] * vVdw[i];
- Fscal += LFC[i] * FscalC[i] * rpm2;
- Fscal += LFV[i] * FscalV[i] * rpm2;
+ fScal += LFC[i] * fScalC[i] * rpm2;
+ fScal += LFV[i] * fScalV[i] * rpm2;
if (useSoftCore)
{
- dvdl_coul += Vcoul[i] * DLF[i]
- + LFC[i] * alpha_coul_eff * dlfac_coul[i] * FscalC[i] * sigma6[i];
- dvdl_vdw += Vvdw[i] * DLF[i]
- + LFV[i] * alpha_vdw_eff * dlfac_vdw[i] * FscalV[i] * sigma6[i];
+ dvdlCoul += vCoul[i] * DLF[i]
+ + LFC[i] * alphaCoulEff * dlFacCoul[i] * fScalC[i] * sigma6[i];
+ dvdlVdw += vVdw[i] * DLF[i]
+ + LFV[i] * alphaVdwEff * dlFacVdw[i] * fScalV[i] * sigma6[i];
}
else
{
- dvdl_coul += Vcoul[i] * DLF[i];
- dvdl_vdw += Vvdw[i] * DLF[i];
+ dvdlCoul += vCoul[i] * DLF[i];
+ dvdlVdw += vVdw[i] * DLF[i];
}
}
} // end if (bPairIncluded)
* As there is no singularity, there is no need for soft-core.
*/
const real FF = -two * krf;
- RealType VV = krf * rsq - crf;
+ RealType VV = krf * rSq - crf;
if (ii == jnr)
{
for (int i = 0; i < NSTATES; i++)
{
- vctot += LFC[i] * qq[i] * VV;
- Fscal += LFC[i] * qq[i] * FF;
- dvdl_coul += DLF[i] * qq[i] * VV;
+ vCTot += LFC[i] * qq[i] * VV;
+ fScal += LFC[i] * qq[i] * FF;
+ dvdlCoul += DLF[i] * qq[i] * VV;
}
}
- if (elecInteractionTypeIsEwald && (r < rcoulomb || !bPairIncluded))
+ if (elecInteractionTypeIsEwald && (r < rCoulomb || !bPairIncluded))
{
/* See comment in the preamble. When using Ewald interactions
* (unless we use a switch modifier) we subtract the reciprocal-space
ewitab = 4 * ewitab;
f_lr = ewtab[ewitab] + eweps * ewtab[ewitab + 1];
v_lr = (ewtab[ewitab + 2] - coulombTableScaleInvHalf * eweps * (ewtab[ewitab] + f_lr));
- f_lr *= rinv;
+ f_lr *= rInv;
/* Note that any possible Ewald shift has already been applied in
* the normal interaction part above.
for (int i = 0; i < NSTATES; i++)
{
- vctot -= LFC[i] * qq[i] * v_lr;
- Fscal -= LFC[i] * qq[i] * f_lr;
- dvdl_coul -= (DLF[i] * qq[i]) * v_lr;
+ vCTot -= LFC[i] * qq[i] * v_lr;
+ fScal -= LFC[i] * qq[i] * f_lr;
+ dvdlCoul -= (DLF[i] * qq[i]) * v_lr;
}
}
- if (vdwInteractionTypeIsEwald && (r < rvdw || !bPairIncluded))
+ if (vdwInteractionTypeIsEwald && (r < rVdw || !bPairIncluded))
{
/* See comment in the preamble. When using LJ-Ewald interactions
* (unless we use a switch modifier) we subtract the reciprocal-space
* r close to 0 for non-interacting pairs.
*/
- const RealType rs = rsq * rinv * vdwTableScale;
+ const RealType rs = rSq * rInv * vdwTableScale;
const IntType ri = static_cast<IntType>(rs);
const RealType frac = rs - ri;
const RealType f_lr = (1 - frac) * tab_ewald_F_lj[ri] + frac * tab_ewald_F_lj[ri + 1];
/* TODO: Currently the Ewald LJ table does not contain
* the factor 1/6, we should add this.
*/
- const RealType FF = f_lr * rinv / six;
+ const RealType FF = f_lr * rInv / six;
RealType VV =
(tab_ewald_V_lj[ri] - vdwTableScaleInvHalf * frac * (tab_ewald_F_lj[ri] + f_lr))
/ six;
for (int i = 0; i < NSTATES; i++)
{
const real c6grid = nbfp_grid[tj[i]];
- vvtot += LFV[i] * c6grid * VV;
- Fscal += LFV[i] * c6grid * FF;
- dvdl_vdw += (DLF[i] * c6grid) * VV;
+ vVTot += LFV[i] * c6grid * VV;
+ fScal += LFV[i] * c6grid * FF;
+ dvdlVdw += (DLF[i] * c6grid) * VV;
}
}
if (doForces)
{
- const real tx = Fscal * dx;
- const real ty = Fscal * dy;
- const real tz = Fscal * dz;
- fix = fix + tx;
- fiy = fiy + ty;
- fiz = fiz + tz;
+ const real tX = fScal * dX;
+ const real tY = fScal * dY;
+ const real tZ = fScal * dZ;
+ fIX = fIX + tX;
+ fIY = fIY + tY;
+ fIZ = fIZ + tZ;
/* OpenMP atomics are expensive, but this kernels is also
* expensive, so we can take this hit, instead of using
* thread-local output buffers and extra reduction.
* not throw, so no need for try/catch.
*/
#pragma omp atomic
- f[j3] -= tx;
+ f[j3] -= tX;
#pragma omp atomic
- f[j3 + 1] -= ty;
+ f[j3 + 1] -= tY;
#pragma omp atomic
- f[j3 + 2] -= tz;
+ f[j3 + 2] -= tZ;
}
} // end for (int k = nj0; k < nj1; k++)
if (doForces)
{
#pragma omp atomic
- f[ii3] += fix;
+ f[ii3] += fIX;
#pragma omp atomic
- f[ii3 + 1] += fiy;
+ f[ii3 + 1] += fIY;
#pragma omp atomic
- f[ii3 + 2] += fiz;
+ f[ii3 + 2] += fIZ;
}
if (doShiftForces)
{
#pragma omp atomic
- fshift[is3] += fix;
+ fshift[is3] += fIX;
#pragma omp atomic
- fshift[is3 + 1] += fiy;
+ fshift[is3 + 1] += fIY;
#pragma omp atomic
- fshift[is3 + 2] += fiz;
+ fshift[is3 + 2] += fIZ;
}
if (doPotential)
{
int ggid = gid[n];
#pragma omp atomic
- Vc[ggid] += vctot;
+ Vc[ggid] += vCTot;
#pragma omp atomic
- Vv[ggid] += vvtot;
+ Vv[ggid] += vVTot;
}
}
} // end for (int n = 0; n < nri; n++)
#pragma omp atomic
- dvdl[efptCOUL] += dvdl_coul;
+ dvdl[efptCOUL] += dvdlCoul;
#pragma omp atomic
- dvdl[efptVDW] += dvdl_vdw;
+ dvdl[efptVDW] += dvdlVdw;
/* Estimate flops, average for free energy stuff:
* 12 flops per outer iteration
"latter is the case, you can try to increase nstlist or rlist to avoid this."
"The error is likely triggered by the use of couple-intramol=no "
"and the maximal distance in the decoupled molecule exceeding rlist.",
- numExcludedPairsBeyondRlist, fr->rlist);
+ numExcludedPairsBeyondRlist,
+ fr->rlist);
}
}
{
#if GMX_SIMD_HAVE_REAL && GMX_SIMD_HAVE_INT32_ARITHMETICS && GMX_USE_SIMD_KERNELS
/* FIXME: Here SimdDataTypes should be used to enable SIMD. So far, the code in nb_free_energy_kernel is not adapted to SIMD */
- return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald, vdwModifierIsPotSwitch>);
+ return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch>);
#else
- return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald, vdwModifierIsPotSwitch>);
+ return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch>);
#endif
}
else
{
- return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald, vdwModifierIsPotSwitch>);
+ return (nb_free_energy_kernel<ScalarDataTypes, useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, vdwModifierIsPotSwitch>);
}
}
{
if (vdwModifierIsPotSwitch)
{
- return (dispatchKernelOnUseSimd<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald, true>(useSimd));
+ return (dispatchKernelOnUseSimd<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, true>(
+ useSimd));
}
else
{
- return (dispatchKernelOnUseSimd<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald, false>(useSimd));
+ return (dispatchKernelOnUseSimd<useSoftCore, scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald, false>(
+ useSimd));
}
}
{
if (ic.softCoreParameters->alphaCoulomb == 0 && ic.softCoreParameters->alphaVdw == 0)
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<false>(
- scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald,
- vdwModifierIsPotSwitch, useSimd));
+ return (dispatchKernelOnScLambdasOrAlphasDifference<false>(scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ useSimd));
}
else
{
- return (dispatchKernelOnScLambdasOrAlphasDifference<true>(
- scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald, elecInteractionTypeIsEwald,
- vdwModifierIsPotSwitch, useSimd));
+ return (dispatchKernelOnScLambdasOrAlphasDifference<true>(scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ useSimd));
}
}
}
KernelFunction kernelFunc;
- kernelFunc = dispatchKernel(scLambdasOrAlphasDiffer, vdwInteractionTypeIsEwald,
- elecInteractionTypeIsEwald, vdwModifierIsPotSwitch, useSimd, ic);
+ kernelFunc = dispatchKernel(scLambdasOrAlphasDiffer,
+ vdwInteractionTypeIsEwald,
+ elecInteractionTypeIsEwald,
+ vdwModifierIsPotSwitch,
+ useSimd,
+ ic);
kernelFunc(nlist, xx, ff, fr, mdatoms, kernel_data, nrnb);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff