#include "gromacs/topology/mtop_util.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/arraysize.h"
+#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/mdmodulenotification.h"
#include "gromacs/utility/smalloc.h"
nCrmsd_ = 0;
if (bConstr)
{
- if (ncon > 0 && ir->eConstrAlg == econtLINCS)
+ if (ncon > 0 && ir->eConstrAlg == ConstraintAlgorithm::Lincs)
{
nCrmsd_ = 1;
}
bEner_[F_TEMP] = EI_DYNAMICS(ir->eI);
bEner_[F_ECONSERVED] = integratorHasConservedEnergyQuantity(ir);
- bEner_[F_PDISPCORR] = (ir->eDispCorr != edispcNO);
+ bEner_[F_PDISPCORR] = (ir->eDispCorr != DispersionCorrectionType::No);
bEner_[F_PRES] = true;
}
bEner_[F_LJ] = !bBHAM;
bEner_[F_BHAM] = bBHAM;
bEner_[F_EQM] = ir->bQMMM;
- bEner_[F_RF_EXCL] = (EEL_RF(ir->coulombtype) && ir->cutoff_scheme == ecutsGROUP);
+ bEner_[F_RF_EXCL] = (EEL_RF(ir->coulombtype) && ir->cutoff_scheme == CutoffScheme::Group);
bEner_[F_COUL_RECIP] = EEL_FULL(ir->coulombtype);
bEner_[F_LJ_RECIP] = EVDW_PME(ir->vdwtype);
bEner_[F_LJ14] = b14;
bEner_[F_LJC_PAIRS_NB] = false;
- bEner_[F_DVDL_COUL] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptCOUL];
- bEner_[F_DVDL_VDW] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptVDW];
- bEner_[F_DVDL_BONDED] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptBONDED];
- bEner_[F_DVDL_RESTRAINT] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptRESTRAINT];
- bEner_[F_DKDL] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptMASS];
- bEner_[F_DVDL] = (ir->efep != efepNO) && ir->fepvals->separate_dvdl[efptFEP];
+ bEner_[F_DVDL_COUL] = (ir->efep != FreeEnergyPerturbationType::No)
+ && ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Coul];
+ bEner_[F_DVDL_VDW] = (ir->efep != FreeEnergyPerturbationType::No)
+ && ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Vdw];
+ bEner_[F_DVDL_BONDED] = (ir->efep != FreeEnergyPerturbationType::No)
+ && ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Bonded];
+ bEner_[F_DVDL_RESTRAINT] =
+ (ir->efep != FreeEnergyPerturbationType::No)
+ && ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Restraint];
+ bEner_[F_DKDL] = (ir->efep != FreeEnergyPerturbationType::No)
+ && ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Mass];
+ bEner_[F_DVDL] = (ir->efep != FreeEnergyPerturbationType::No)
+ && ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Fep];
bEner_[F_CONSTR] = false;
bEner_[F_CONSTRNC] = false;
bEner_[F_COUL_SR] = true;
bEner_[F_EPOT] = true;
- bEner_[F_DISPCORR] = (ir->eDispCorr != edispcNO);
+ bEner_[F_DISPCORR] = (ir->eDispCorr != DispersionCorrectionType::No);
bEner_[F_DISRESVIOL] = (gmx_mtop_ftype_count(mtop, F_DISRES) > 0);
bEner_[F_ORIRESDEV] = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
bEner_[F_COM_PULL] = ((ir->bPull && pull_have_potential(*pull_work)) || ir->bRot);
/* check whether we're going to write dh histograms */
dhc_ = nullptr;
- if (ir->fepvals->separate_dhdl_file == esepdhdlfileNO)
+ if (ir->fepvals->separate_dhdl_file == SeparateDhdlFile::No)
{
/* Currently dh histograms are only written with dynamics */
if (EI_DYNAMICS(ir->eI))
*/
static void print_lambda_vector(t_lambda* fep, int i, bool get_native_lambda, bool get_names, char* str)
{
- int j, k = 0;
+ int k = 0;
int Nsep = 0;
- for (j = 0; j < efptNR; j++)
+ for (auto j : keysOf(fep->separate_dvdl))
{
if (fep->separate_dvdl[j])
{
{
str += sprintf(str, "("); /* set the opening parenthesis*/
}
- for (j = 0; j < efptNR; j++)
+ for (auto j : keysOf(fep->separate_dvdl))
{
if (fep->separate_dvdl[j])
{
}
else
{
- str += sprintf(str, "%s", efpt_singular_names[j]);
+ str += sprintf(str, "%s", enumValueToStringSingular(j));
}
/* print comma for the next item */
if (k < Nsep - 1)
*lambdastate = "\\lambda state";
int i, nsets, nsets_de, nsetsbegin;
int n_lambda_terms = 0;
- t_lambda* fep = ir->fepvals; /* for simplicity */
- t_expanded* expand = ir->expandedvals;
+ t_lambda* fep = ir->fepvals.get(); /* for simplicity */
+ t_expanded* expand = ir->expandedvals.get();
char lambda_vec_str[STRLEN], lambda_name_str[STRLEN];
int nsets_dhdl = 0;
bool write_pV = false;
/* count the number of different lambda terms */
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(fep->separate_dvdl))
{
if (fep->separate_dvdl[i])
{
{
buf = gmx::formatString("T = %g (K) ", ir->opts.ref_t[0]);
}
- if ((ir->efep != efepSLOWGROWTH) && (ir->efep != efepEXPANDED))
+ if ((ir->efep != FreeEnergyPerturbationType::SlowGrowth)
+ && (ir->efep != FreeEnergyPerturbationType::Expanded))
{
if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
{
nsets_dhdl = 0;
- if (fep->dhdl_derivatives == edhdlderivativesYES)
+ if (fep->dhdl_derivatives == DhDlDerivativeCalculation::Yes)
{
nsets_dhdl = n_lambda_terms;
}
nsets = nsets_dhdl + nsets_de; /* dhdl + fep differences */
- if (fep->n_lambda > 0 && (expand->elmcmove > elmcmoveNO))
+ if (fep->n_lambda > 0 && (expand->elmcmove > LambdaMoveCalculation::No))
{
nsets += 1; /*add fep state for expanded ensemble */
}
- if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
+ if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
{
nsets += 1; /* add energy to the dhdl as well */
}
}
std::vector<std::string> setname(nsetsextend);
- if (expand->elmcmove > elmcmoveNO)
+ if (expand->elmcmove > LambdaMoveCalculation::No)
{
/* state for the fep_vals, if we have alchemical sampling */
setname[s++] = "Thermodynamic state";
}
- if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
+ if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
{
std::string energy;
switch (fep->edHdLPrintEnergy)
{
- case edHdLPrintEnergyPOTENTIAL:
+ case FreeEnergyPrintEnergy::Potential:
energy = gmx::formatString("%s (%s)", "Potential Energy", unit_energy);
break;
- case edHdLPrintEnergyTOTAL:
- case edHdLPrintEnergyYES:
+ case FreeEnergyPrintEnergy::Total:
+ case FreeEnergyPrintEnergy::Yes:
default: energy = gmx::formatString("%s (%s)", "Total Energy", unit_energy);
}
setname[s++] = energy;
}
- if (fep->dhdl_derivatives == edhdlderivativesYES)
+ if (fep->dhdl_derivatives == DhDlDerivativeCalculation::Yes)
{
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(fep->separate_dvdl))
{
if (fep->separate_dvdl[i])
{
{
lam = fep->all_lambda[i][fep->init_fep_state];
}
- derivative = gmx::formatString("%s %s = %.4f", dhdl, efpt_singular_names[i], lam);
+ derivative = gmx::formatString("%s %s = %.4f", dhdl, enumValueToStringSingular(i), lam);
}
setname[s++] = derivative;
}
* from this xvg legend.
*/
- if (expand->elmcmove > elmcmoveNO)
+ if (expand->elmcmove > LambdaMoveCalculation::No)
{
nsetsbegin = 1; /* for including the expanded ensemble */
}
nsetsbegin = 0;
}
- if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
+ if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
{
nsetsbegin += 1;
}
const rvec mu_tot,
const gmx::Constraints* constr)
{
- int j, k, kk, n, gid;
- real crmsd[2], tmp6[6];
- real bs[tricl_boxs_nm.size()], vol, dens, pv, enthalpy;
- real eee[egNR];
- double store_dhdl[efptNR];
- real store_energy = 0;
- real tmp;
+ int j, k, kk, n, gid;
+ real crmsd[2], tmp6[6];
+ real bs[tricl_boxs_nm.size()], vol, dens, enthalpy;
+ real eee[egNR];
+ gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, double> store_dhdl;
+ real store_energy = 0;
+ real tmp;
+ real pv = 0.0; // static analyzer warns about uninitialized variable warnings here.
/* Do NOT use the box in the state variable, but the separate box provided
* as an argument. This is because we sometimes need to write the box from
/* the current free energy state */
/* print the current state if we are doing expanded ensemble */
- if (expand->elmcmove > elmcmoveNO)
+ if (expand->elmcmove > LambdaMoveCalculation::No)
{
fprintf(fp_dhdl_, " %4d", fep_state);
}
/* total energy (for if the temperature changes */
- if (fep->edHdLPrintEnergy != edHdLPrintEnergyNO)
+ if (fep->edHdLPrintEnergy != FreeEnergyPrintEnergy::No)
{
switch (fep->edHdLPrintEnergy)
{
- case edHdLPrintEnergyPOTENTIAL: store_energy = enerd->term[F_EPOT]; break;
- case edHdLPrintEnergyTOTAL:
- case edHdLPrintEnergyYES:
+ case FreeEnergyPrintEnergy::Potential:
+ store_energy = enerd->term[F_EPOT];
+ break;
+ case FreeEnergyPrintEnergy::Total:
+ case FreeEnergyPrintEnergy::Yes:
default: store_energy = enerd->term[F_ETOT];
}
fprintf(fp_dhdl_, " %#.8g", store_energy);
}
- if (fep->dhdl_derivatives == edhdlderivativesYES)
+ if (fep->dhdl_derivatives == DhDlDerivativeCalculation::Yes)
{
- for (int i = 0; i < efptNR; i++)
+ for (auto i : keysOf(fep->separate_dvdl))
{
if (fep->separate_dvdl[i])
{
/* assumes F_DVDL is first */
- fprintf(fp_dhdl_, " %#.8g", enerd->term[F_DVDL + i]);
+ fprintf(fp_dhdl_, " %#.8g", enerd->term[F_DVDL + static_cast<int>(i)]);
}
}
}
if (dhc_ && bDoDHDL)
{
int idhdl = 0;
- for (int i = 0; i < efptNR; i++)
+ for (auto i : keysOf(fep->separate_dvdl))
{
if (fep->separate_dvdl[i])
{
/* assumes F_DVDL is first */
- store_dhdl[idhdl] = enerd->term[F_DVDL + i];
+ store_dhdl[idhdl] = enerd->term[F_DVDL + static_cast<int>(i)];
idhdl += 1;
}
}
{
for (int i = 0; i < opts->ngtc; i++)
{
- if (opts->annealing[i] != eannNO)
+ if (opts->annealing[i] != SimulatedAnnealing::No)
{
fprintf(log,
"Current ref_t for group %s: %8.1f\n",
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff