/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, 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.
DispersionCorrection::InteractionParams::~InteractionParams() = default;
/* Returns a matrix, as flat list, of combination rule combined LJ parameters */
-static std::vector<real> mk_nbfp_combination_rule(const gmx_ffparams_t& ffparams, const int comb_rule)
+static std::vector<real> mk_nbfp_combination_rule(const gmx_ffparams_t& ffparams,
+ const CombinationRule comb_rule)
{
const int atnr = ffparams.atnr;
const real c12j = ffparams.iparams[j * (atnr + 1)].lj.c12;
real c6 = std::sqrt(c6i * c6j);
real c12 = std::sqrt(c12i * c12j);
- if (comb_rule == eCOMB_ARITHMETIC && !gmx_numzero(c6) && !gmx_numzero(c12))
+ if (comb_rule == CombinationRule::Arithmetic && !gmx_numzero(c6) && !gmx_numzero(c12))
{
const real sigmai = gmx::sixthroot(c12i / c6i);
const real sigmaj = gmx::sixthroot(c12j / c6j);
* combination rules. */
if (EVDW_PME(inputrec.vdwtype))
{
- nbfp_comb = mk_nbfp_combination_rule(
- mtop.ffparams,
- (inputrec.ljpme_combination_rule == eljpmeLB) ? eCOMB_ARITHMETIC : eCOMB_GEOMETRIC);
+ nbfp_comb = mk_nbfp_combination_rule(mtop.ffparams,
+ (inputrec.ljpme_combination_rule == LongRangeVdW::LB)
+ ? CombinationRule::Arithmetic
+ : CombinationRule::Geometric);
for (int tpi = 0; tpi < ntp; ++tpi)
{
for (int tpj = 0; tpj < ntp; ++tpj)
nbfp = nbfp_comb;
}
- for (int q = 0; q < (inputrec.efep == efepNO ? 1 : 2); q++)
+ for (int q = 0; q < (inputrec.efep == FreeEnergyPerturbationType::No ? 1 : 2); q++)
{
double csix = 0;
double ctwelve = 0;
InteractionCorrection energy;
InteractionCorrection virial;
- if ((ic.vdw_modifier == eintmodPOTSHIFT) || (ic.vdw_modifier == eintmodPOTSWITCH)
- || (ic.vdw_modifier == eintmodFORCESWITCH) || (ic.vdwtype == evdwSHIFT)
- || (ic.vdwtype == evdwSWITCH))
+ if ((ic.vdw_modifier == InteractionModifiers::PotShift)
+ || (ic.vdw_modifier == InteractionModifiers::PotSwitch)
+ || (ic.vdw_modifier == InteractionModifiers::ForceSwitch)
+ || (ic.vdwtype == VanDerWaalsType::Shift) || (ic.vdwtype == VanDerWaalsType::Switch))
{
- if (((ic.vdw_modifier == eintmodPOTSWITCH) || (ic.vdw_modifier == eintmodFORCESWITCH)
- || (ic.vdwtype == evdwSWITCH))
+ if (((ic.vdw_modifier == InteractionModifiers::PotSwitch)
+ || (ic.vdw_modifier == InteractionModifiers::ForceSwitch)
+ || (ic.vdwtype == VanDerWaalsType::Switch))
&& ic.rvdw_switch == 0)
{
gmx_fatal(FARGS,
"With dispersion correction rvdw-switch can not be zero "
"for vdw-type = %s",
- evdw_names[ic.vdwtype]);
+ enumValueToString(ic.vdwtype));
}
GMX_ASSERT(iParams->dispersionCorrectionTable_, "We need an initialized table");
* we need to calculate the constant shift up to the point where we
* start modifying the potential.
*/
- ri0 = (ic.vdw_modifier == eintmodPOTSHIFT) ? ri1 : ri0;
+ ri0 = (ic.vdw_modifier == InteractionModifiers::PotShift) ? ri1 : ri0;
const double r0 = ri0 / scale;
const double rc3 = r0 * r0 * r0;
const double rc9 = rc3 * rc3 * rc3;
- if ((ic.vdw_modifier == eintmodFORCESWITCH) || (ic.vdwtype == evdwSHIFT))
+ if ((ic.vdw_modifier == InteractionModifiers::ForceSwitch) || (ic.vdwtype == VanDerWaalsType::Shift))
{
/* Determine the constant energy shift below rvdw_switch.
* Table has a scale factor since we have scaled it down to compensate
iParams->enershiftsix_ = static_cast<real>(-1.0 / (rc3 * rc3)) - 6.0 * vdwtab[8 * ri0];
iParams->enershifttwelve_ = static_cast<real>(1.0 / (rc9 * rc3)) - 12.0 * vdwtab[8 * ri0 + 4];
}
- else if (ic.vdw_modifier == eintmodPOTSHIFT)
+ else if (ic.vdw_modifier == InteractionModifiers::PotShift)
{
iParams->enershiftsix_ = static_cast<real>(-1.0 / (rc3 * rc3));
iParams->enershifttwelve_ = static_cast<real>(1.0 / (rc9 * rc3));
*/
addCorrectionBeyondCutoff(&energy, &virial, r0);
}
- else if (ic.vdwtype == evdwCUT || EVDW_PME(ic.vdwtype) || ic.vdwtype == evdwUSER)
+ else if (ic.vdwtype == VanDerWaalsType::Cut || EVDW_PME(ic.vdwtype)
+ || ic.vdwtype == VanDerWaalsType::User)
{
/* Note that with LJ-PME, the dispersion correction is multiplied
* by the difference between the actual C6 and the value of C6
const double rc3 = ic.rvdw * ic.rvdw * ic.rvdw;
const double rc9 = rc3 * rc3 * rc3;
- if (ic.vdw_modifier == eintmodPOTSHIFT)
+ if (ic.vdw_modifier == InteractionModifiers::PotShift)
{
/* Contribution within the cut-off */
energy.dispersion += -4.0 * M_PI / (3.0 * rc3);
}
else
{
- gmx_fatal(FARGS, "Dispersion correction is not implemented for vdw-type = %s", evdw_names[ic.vdwtype]);
+ gmx_fatal(FARGS,
+ "Dispersion correction is not implemented for vdw-type = %s",
+ enumValueToString(ic.vdwtype));
}
iParams->enerdiffsix_ = energy.dispersion;
eFep_(inputrec.efep),
topParams_(mtop, inputrec, useBuckingham, numAtomTypes, nonbondedForceParameters)
{
- if (eDispCorr_ != edispcNO)
+ if (eDispCorr_ != DispersionCorrectionType::No)
{
GMX_RELEASE_ASSERT(tableFileName, "Need a table file name");
bool DispersionCorrection::correctFullInteraction() const
{
- return (eDispCorr_ == edispcAllEner || eDispCorr_ == edispcAllEnerPres);
+ return (eDispCorr_ == DispersionCorrectionType::AllEner
+ || eDispCorr_ == DispersionCorrectionType::AllEnerPres);
}
void DispersionCorrection::print(const gmx::MDLogger& mdlog) const
.asParagraph()
.appendText("WARNING: There are no atom pairs for dispersion correction");
}
- else if (vdwType_ == evdwUSER)
+ else if (vdwType_ == VanDerWaalsType::User)
{
GMX_LOG(mdlog.warning)
.asParagraph()
void DispersionCorrection::setParameters(const interaction_const_t& ic)
{
- if (eDispCorr_ != edispcNO)
+ if (eDispCorr_ != DispersionCorrectionType::No)
{
setInteractionParameters(&iParams_, ic, nullptr);
}
{
Correction corr;
- if (eDispCorr_ == edispcNO)
+ if (eDispCorr_ == DispersionCorrectionType::No)
{
return corr;
}
const bool bCorrAll = correctFullInteraction();
- const bool bCorrPres = (eDispCorr_ == edispcEnerPres || eDispCorr_ == edispcAllEnerPres);
+ const bool bCorrPres = (eDispCorr_ == DispersionCorrectionType::EnerPres
+ || eDispCorr_ == DispersionCorrectionType::AllEnerPres);
const real invvol = 1 / det(box);
const real density = topParams_.numAtomsForDensity_ * invvol;
real avcsix;
real avctwelve;
- if (eFep_ == efepNO)
+ if (eFep_ == FreeEnergyPerturbationType::No)
{
avcsix = topParams_.avcsix_[0];
avctwelve = topParams_.avctwelve_[0];
const real enerdiff = numCorr * (density * iParams_.enerdiffsix_ - iParams_.enershiftsix_);
corr.energy += avcsix * enerdiff;
real dvdlambda = 0;
- if (eFep_ != efepNO)
+ if (eFep_ != FreeEnergyPerturbationType::No)
{
dvdlambda += (topParams_.avcsix_[1] - topParams_.avcsix_[0]) * enerdiff;
}
{
const real enerdiff = numCorr * (density * iParams_.enerdifftwelve_ - iParams_.enershifttwelve_);
corr.energy += avctwelve * enerdiff;
- if (eFep_ != efepNO)
+ if (eFep_ != FreeEnergyPerturbationType::No)
{
dvdlambda += (topParams_.avctwelve_[1] - topParams_.avctwelve_[0]) * enerdiff;
}
if (bCorrPres)
{
corr.virial = numCorr * density * avcsix * iParams_.virdiffsix_ / 3.0;
- if (eDispCorr_ == edispcAllEnerPres)
+ if (eDispCorr_ == DispersionCorrectionType::AllEnerPres)
{
corr.virial += numCorr * density * avctwelve * iParams_.virdifftwelve_ / 3.0;
}
corr.pressure = -2.0 * invvol * corr.virial * PRESFAC;
}
- if (eFep_ != efepNO)
+ if (eFep_ != FreeEnergyPerturbationType::No)
{
corr.dvdl += dvdlambda;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff