*/
#include "gmxpre.h"
+#include "gromacs/utility/enumerationhelpers.h"
#include "readir.h"
#include <cctype>
energy[STRLEN], user1[STRLEN], user2[STRLEN], vcm[STRLEN], x_compressed_groups[STRLEN],
couple_moltype[STRLEN], orirefitgrp[STRLEN], egptable[STRLEN], egpexcl[STRLEN],
wall_atomtype[STRLEN], wall_density[STRLEN], deform[STRLEN], QMMM[STRLEN], imd_grp[STRLEN];
- char fep_lambda[efptNR][STRLEN];
- char lambda_weights[STRLEN];
- std::vector<std::string> pullGroupNames;
- std::vector<std::string> rotateGroupNames;
+ gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, std::string> fep_lambda;
+ char lambda_weights[STRLEN];
+ std::vector<std::string> pullGroupNames;
+ std::vector<std::string> rotateGroupNames;
char anneal[STRLEN], anneal_npoints[STRLEN], anneal_time[STRLEN], anneal_temp[STRLEN];
};
static const char* couple_lam[ecouplamNR + 1] = { "vdw-q", "vdw", "q", "none", nullptr };
-static void GetSimTemps(int ntemps, t_simtemp* simtemp, double* temperature_lambdas)
+static void getSimTemps(int ntemps, t_simtemp* simtemp, gmx::ArrayRef<double> temperature_lambdas)
{
int i;
for (i = 0; i < ntemps; i++)
{
/* simple linear scaling -- allows more control */
- if (simtemp->eSimTempScale == esimtempLINEAR)
+ if (simtemp->eSimTempScale == SimulatedTempering::Linear)
{
simtemp->temperatures[i] =
simtemp->simtemp_low
+ (simtemp->simtemp_high - simtemp->simtemp_low) * temperature_lambdas[i];
}
else if (simtemp->eSimTempScale
- == esimtempGEOMETRIC) /* should give roughly equal acceptance for constant heat capacity . . . */
+ == SimulatedTempering::Geometric) /* should give roughly equal acceptance for constant heat capacity . . . */
{
simtemp->temperatures[i] = simtemp->simtemp_low
* std::pow(simtemp->simtemp_high / simtemp->simtemp_low,
static_cast<real>((1.0 * i) / (ntemps - 1)));
}
- else if (simtemp->eSimTempScale == esimtempEXPONENTIAL)
+ else if (simtemp->eSimTempScale == SimulatedTempering::Exponential)
{
simtemp->temperatures[i] = simtemp->simtemp_low
+ (simtemp->simtemp_high - simtemp->simtemp_low)
else
{
char errorstr[128];
- sprintf(errorstr, "eSimTempScale=%d not defined", simtemp->eSimTempScale);
+ sprintf(errorstr, "eSimTempScale=%s not defined", enumValueToString(simtemp->eSimTempScale));
gmx_fatal(FARGS, "%s", errorstr);
}
}
}
//! Convert legacy mdp entries to modern ones.
-static void process_interaction_modifier(int* eintmod)
+static void process_interaction_modifier(InteractionModifiers* eintmod)
{
- if (*eintmod == eintmodPOTSHIFT_VERLET_UNSUPPORTED)
+ if (*eintmod == InteractionModifiers::PotShiftVerletUnsupported)
{
- *eintmod = eintmodPOTSHIFT;
+ *eintmod = InteractionModifiers::PotShift;
}
}
char err_buf[256], warn_buf[STRLEN];
int i, j;
real dt_pcoupl;
- t_lambda* fep = ir->fepvals;
- t_expanded* expand = ir->expandedvals;
+ t_lambda* fep = ir->fepvals.get();
+ t_expanded* expand = ir->expandedvals.get();
set_warning_line(wi, mdparin, -1);
}
}
- if (ir->coulombtype == eelRF_NEC_UNSUPPORTED)
+ if (ir->coulombtype == CoulombInteractionType::RFNecUnsupported)
{
- sprintf(warn_buf, "%s electrostatics is no longer supported", eel_names[eelRF_NEC_UNSUPPORTED]);
- warning_error(wi, warn_buf);
+ std::string message =
+ gmx::formatString("%s electrostatics is no longer supported",
+ enumValueToString(CoulombInteractionType::RFNecUnsupported));
+ warning_error(wi, message);
}
/* BASIC CUT-OFF STUFF */
{
warning_error(wi, "rvdw should be >= 0");
}
- if (ir->rlist < 0 && !(ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0))
+ if (ir->rlist < 0 && !(ir->cutoff_scheme == CutoffScheme::Verlet && ir->verletbuf_tol > 0))
{
warning_error(wi, "rlist should be >= 0");
}
process_interaction_modifier(&ir->coulomb_modifier);
process_interaction_modifier(&ir->vdw_modifier);
- if (ir->cutoff_scheme == ecutsGROUP)
+ if (ir->cutoff_scheme == CutoffScheme::Group)
{
gmx_fatal(FARGS,
"The group cutoff scheme has been removed since GROMACS 2020. "
"Please use the Verlet cutoff scheme.");
}
- if (ir->cutoff_scheme == ecutsVERLET)
+ if (ir->cutoff_scheme == CutoffScheme::Verlet)
{
real rc_max;
{
// Since we have PME coulomb + LJ cut-off kernels with rcoulomb>rvdw
// for PME load balancing, we can support this exception.
- bool bUsesPmeTwinRangeKernel = (EEL_PME_EWALD(ir->coulombtype) && ir->vdwtype == evdwCUT
- && ir->rcoulomb > ir->rvdw);
+ bool bUsesPmeTwinRangeKernel =
+ (EEL_PME_EWALD(ir->coulombtype) && ir->vdwtype == VanDerWaalsType::Cut
+ && ir->rcoulomb > ir->rvdw);
if (!bUsesPmeTwinRangeKernel)
{
warning_error(wi,
}
}
- if (ir->vdwtype == evdwSHIFT || ir->vdwtype == evdwSWITCH)
+ if (ir->vdwtype == VanDerWaalsType::Shift || ir->vdwtype == VanDerWaalsType::Switch)
{
- if (ir->vdw_modifier == eintmodNONE || ir->vdw_modifier == eintmodPOTSHIFT)
+ if (ir->vdw_modifier == InteractionModifiers::None
+ || ir->vdw_modifier == InteractionModifiers::PotShift)
{
- ir->vdw_modifier = (ir->vdwtype == evdwSHIFT ? eintmodFORCESWITCH : eintmodPOTSWITCH);
+ ir->vdw_modifier =
+ (ir->vdwtype == VanDerWaalsType::Shift ? InteractionModifiers::ForceSwitch
+ : InteractionModifiers::PotSwitch);
sprintf(warn_buf,
"Replacing vdwtype=%s by the equivalent combination of vdwtype=%s and "
"vdw_modifier=%s",
- evdw_names[ir->vdwtype],
- evdw_names[evdwCUT],
- eintmod_names[ir->vdw_modifier]);
+ enumValueToString(ir->vdwtype),
+ enumValueToString(VanDerWaalsType::Cut),
+ enumValueToString(ir->vdw_modifier));
warning_note(wi, warn_buf);
- ir->vdwtype = evdwCUT;
+ ir->vdwtype = VanDerWaalsType::Cut;
}
else
{
sprintf(warn_buf,
"Unsupported combination of vdwtype=%s and vdw_modifier=%s",
- evdw_names[ir->vdwtype],
- eintmod_names[ir->vdw_modifier]);
+ enumValueToString(ir->vdwtype),
+ enumValueToString(ir->vdw_modifier));
warning_error(wi, warn_buf);
}
}
- if (!(ir->vdwtype == evdwCUT || ir->vdwtype == evdwPME))
+ if (!(ir->vdwtype == VanDerWaalsType::Cut || ir->vdwtype == VanDerWaalsType::Pme))
{
warning_error(wi,
"With Verlet lists only cut-off and PME LJ interactions are supported");
}
- if (!(ir->coulombtype == eelCUT || EEL_RF(ir->coulombtype) || EEL_PME(ir->coulombtype)
- || ir->coulombtype == eelEWALD))
+ if (!(ir->coulombtype == CoulombInteractionType::Cut || EEL_RF(ir->coulombtype)
+ || EEL_PME(ir->coulombtype) || ir->coulombtype == CoulombInteractionType::Ewald))
{
warning_error(wi,
"With Verlet lists only cut-off, reaction-field, PME and Ewald "
"electrostatics are supported");
}
- if (!(ir->coulomb_modifier == eintmodNONE || ir->coulomb_modifier == eintmodPOTSHIFT))
+ if (!(ir->coulomb_modifier == InteractionModifiers::None
+ || ir->coulomb_modifier == InteractionModifiers::PotShift))
{
- sprintf(warn_buf, "coulomb_modifier=%s is not supported", eintmod_names[ir->coulomb_modifier]);
+ sprintf(warn_buf, "coulomb_modifier=%s is not supported", enumValueToString(ir->coulomb_modifier));
warning_error(wi, warn_buf);
}
{
sprintf(warn_buf,
"Coulomb type %s is not supported with the verlet scheme",
- eel_names[ir->coulombtype]);
+ enumValueToString(ir->coulombtype));
warning_error(wi, warn_buf);
}
"implicitly. See the documentation for more information on which "
"parameters affect temperature for %s.",
enumValueToString(ir->etc),
- ei_names[ir->eI],
- ei_names[ir->eI]);
+ enumValueToString(ir->eI),
+ enumValueToString(ir->eI));
}
else
{
"Setting tcoupl from '%s' to 'no'. Temperature coupling does not apply to "
"%s.",
enumValueToString(ir->etc),
- ei_names[ir->eI]);
+ enumValueToString(ir->eI));
}
warning_note(wi, warn_buf);
}
ir->etc = TemperatureCoupling::No;
}
- if (ir->eI == eiVVAK)
+ if (ir->eI == IntegrationAlgorithm::VVAK)
{
sprintf(warn_buf,
"Integrator method %s is implemented primarily for validation purposes; for "
"molecular dynamics, you should probably be using %s or %s",
- ei_names[eiVVAK],
- ei_names[eiMD],
- ei_names[eiVV]);
+ enumValueToString(IntegrationAlgorithm::VVAK),
+ enumValueToString(IntegrationAlgorithm::MD),
+ enumValueToString(IntegrationAlgorithm::VV));
warning_note(wi, warn_buf);
}
if (!EI_DYNAMICS(ir->eI))
sprintf(warn_buf,
"Setting pcoupl from '%s' to 'no'. Pressure coupling does not apply to %s.",
enumValueToString(ir->epc),
- ei_names[ir->eI]);
+ enumValueToString(ir->eI));
warning_note(wi, warn_buf);
}
ir->epc = PressureCoupling::No;
}
}
else if ((ir->nstenergy > 0 && ir->nstcalcenergy > ir->nstenergy)
- || (ir->efep != efepNO && ir->fepvals->nstdhdl > 0
+ || (ir->efep != FreeEnergyPerturbationType::No && ir->fepvals->nstdhdl > 0
&& (ir->nstcalcenergy > ir->fepvals->nstdhdl)))
{
int min_nst = ir->nstenergy;
/* find the smallest of ( nstenergy, nstdhdl ) */
- if (ir->efep != efepNO && ir->fepvals->nstdhdl > 0
+ if (ir->efep != FreeEnergyPerturbationType::No && ir->fepvals->nstdhdl > 0
&& (ir->nstenergy == 0 || ir->fepvals->nstdhdl < ir->nstenergy))
{
min_nst = ir->fepvals->nstdhdl;
if (ir->nstcalcenergy > 0)
{
- if (ir->efep != efepNO)
+ if (ir->efep != FreeEnergyPerturbationType::No)
{
/* nstdhdl should be a multiple of nstcalcenergy */
check_nst("nstcalcenergy", ir->nstcalcenergy, "nstdhdl", &ir->fepvals->nstdhdl, wi);
}
/* LD STUFF */
- if ((EI_SD(ir->eI) || ir->eI == eiBD) && ir->bContinuation && ir->ld_seed != -1)
+ if ((EI_SD(ir->eI) || ir->eI == IntegrationAlgorithm::BD) && ir->bContinuation && ir->ld_seed != -1)
{
warning_note(wi,
"You are doing a continuation with SD or BD, make sure that ld_seed is "
warning(wi, warn_buf);
}
- if ((EI_SD(ir->eI) || ir->eI == eiBD) && ir->bContinuation && ir->ld_seed != -1)
+ if ((EI_SD(ir->eI) || ir->eI == IntegrationAlgorithm::BD) && ir->bContinuation && ir->ld_seed != -1)
{
warning_note(wi,
"You are doing a continuation with SD or BD, make sure that ld_seed is "
sprintf(err_buf,
"Entry %d for %s must be between 0 and 1, instead is %g",
i,
- efpt_names[efptTEMPERATURE],
- fep->all_lambda[efptTEMPERATURE][i]);
- CHECK((fep->all_lambda[efptTEMPERATURE][i] < 0) || (fep->all_lambda[efptTEMPERATURE][i] > 1));
- if (fep->all_lambda[efptTEMPERATURE][i] > 0)
+ enumValueToString(FreeEnergyPerturbationCouplingType::Temperature),
+ fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Temperature)][i]);
+ CHECK((fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Temperature)][i] < 0)
+ || (fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Temperature)][i]
+ > 1));
+ if (fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Temperature)][i] > 0)
{
bAllTempZero = FALSE;
}
CHECK(bAllTempZero == TRUE);
sprintf(err_buf, "Simulated tempering is currently only compatible with md-vv");
- CHECK(ir->eI != eiVV);
+ CHECK(ir->eI != IntegrationAlgorithm::VV);
/* check compatability of the temperature coupling with simulated tempering */
/* verify free energy options */
- if (ir->efep != efepNO)
+ if (ir->efep != FreeEnergyPerturbationType::No)
{
- fep = ir->fepvals;
+ fep = ir->fepvals.get();
sprintf(err_buf, "The soft-core power is %d and can only be 1 or 2", fep->sc_power);
CHECK(fep->sc_alpha != 0 && fep->sc_power != 1 && fep->sc_power != 2);
sprintf(err_buf,
"Can't use positive delta-lambda (%g) with expanded ensemble simulations",
fep->delta_lambda);
- CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
+ CHECK(fep->delta_lambda > 0 && (ir->efep == FreeEnergyPerturbationType::Expanded));
sprintf(err_buf, "Can only use expanded ensemble with md-vv (for now)");
- CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
+ CHECK(!(EI_VV(ir->eI)) && (ir->efep == FreeEnergyPerturbationType::Expanded));
sprintf(err_buf, "Free-energy not implemented for Ewald");
- CHECK(ir->coulombtype == eelEWALD);
+ CHECK(ir->coulombtype == CoulombInteractionType::Ewald);
/* check validty of lambda inputs */
if (fep->n_lambda == 0)
{
int n_lambda_terms;
n_lambda_terms = 0;
- for (i = 0; i < efptNR; i++)
+ for (i = 0; i < static_cast<int>(FreeEnergyPerturbationCouplingType::Count); i++)
{
if (fep->separate_dvdl[i])
{
}
}
- for (j = 0; j < efptNR; j++)
+ for (j = 0; j < static_cast<int>(FreeEnergyPerturbationCouplingType::Count); j++)
{
for (i = 0; i < fep->n_lambda; i++)
{
+ auto enumValue = static_cast<FreeEnergyPerturbationCouplingType>(j);
sprintf(err_buf,
"Entry %d for %s must be between 0 and 1, instead is %g",
i,
- efpt_names[j],
+ enumValueToString(enumValue),
fep->all_lambda[j][i]);
CHECK((fep->all_lambda[j][i] < 0) || (fep->all_lambda[j][i] > 1));
}
"coul-lambdas (%f) is nonzero without coulomb softcore: this will lead to "
"crashes, and is not supported.",
i,
- fep->all_lambda[efptVDW][i],
- fep->all_lambda[efptCOUL][i]);
+ fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)][i],
+ fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)][i]);
CHECK((fep->sc_alpha > 0)
- && (((fep->all_lambda[efptCOUL][i] > 0.0) && (fep->all_lambda[efptCOUL][i] < 1.0))
- && ((fep->all_lambda[efptVDW][i] > 0.0) && (fep->all_lambda[efptVDW][i] < 1.0))));
+ && (((fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)][i] > 0.0)
+ && (fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Coul)][i] < 1.0))
+ && ((fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)][i] > 0.0)
+ && (fep->all_lambda[static_cast<int>(FreeEnergyPerturbationCouplingType::Vdw)][i]
+ < 1.0))));
}
}
/* Free Energy Checks -- In an ideal world, slow growth and FEP would
be treated differently, but that's the next step */
- for (i = 0; i < efptNR; i++)
+ for (i = 0; i < static_cast<int>(FreeEnergyPerturbationCouplingType::Count); i++)
{
+ auto enumValue = static_cast<FreeEnergyPerturbationCouplingType>(i);
for (j = 0; j < fep->n_lambda; j++)
{
- sprintf(err_buf, "%s[%d] must be between 0 and 1", efpt_names[i], j);
+ sprintf(err_buf, "%s[%d] must be between 0 and 1", enumValueToString(enumValue), j);
CHECK((fep->all_lambda[i][j] < 0) || (fep->all_lambda[i][j] > 1));
}
}
}
- if ((ir->bSimTemp) || (ir->efep == efepEXPANDED))
+ if ((ir->bSimTemp) || (ir->efep == FreeEnergyPerturbationType::Expanded))
{
- fep = ir->fepvals;
+ fep = ir->fepvals.get();
/* checking equilibration of weights inputs for validity */
"weight-equil-number-all-lambda (%d) is ignored if lmc-weights-equil is not equal "
"to %s",
expand->equil_n_at_lam,
- elmceq_names[elmceqNUMATLAM]);
- CHECK((expand->equil_n_at_lam > 0) && (expand->elmceq != elmceqNUMATLAM));
+ enumValueToString(LambdaWeightWillReachEquilibrium::NumAtLambda));
+ CHECK((expand->equil_n_at_lam > 0)
+ && (expand->elmceq != LambdaWeightWillReachEquilibrium::NumAtLambda));
sprintf(err_buf,
"weight-equil-number-samples (%d) is ignored if lmc-weights-equil is not equal to "
"%s",
expand->equil_samples,
- elmceq_names[elmceqSAMPLES]);
- CHECK((expand->equil_samples > 0) && (expand->elmceq != elmceqSAMPLES));
+ enumValueToString(LambdaWeightWillReachEquilibrium::Samples));
+ CHECK((expand->equil_samples > 0) && (expand->elmceq != LambdaWeightWillReachEquilibrium::Samples));
sprintf(err_buf,
"weight-equil-number-steps (%d) is ignored if lmc-weights-equil is not equal to %s",
expand->equil_steps,
- elmceq_names[elmceqSTEPS]);
- CHECK((expand->equil_steps > 0) && (expand->elmceq != elmceqSTEPS));
+ enumValueToString(LambdaWeightWillReachEquilibrium::Steps));
+ CHECK((expand->equil_steps > 0) && (expand->elmceq != LambdaWeightWillReachEquilibrium::Steps));
sprintf(err_buf,
"weight-equil-wl-delta (%d) is ignored if lmc-weights-equil is not equal to %s",
expand->equil_samples,
- elmceq_names[elmceqWLDELTA]);
- CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != elmceqWLDELTA));
+ enumValueToString(LambdaWeightWillReachEquilibrium::WLDelta));
+ CHECK((expand->equil_wl_delta > 0) && (expand->elmceq != LambdaWeightWillReachEquilibrium::WLDelta));
sprintf(err_buf,
"weight-equil-count-ratio (%f) is ignored if lmc-weights-equil is not equal to %s",
expand->equil_ratio,
- elmceq_names[elmceqRATIO]);
- CHECK((expand->equil_ratio > 0) && (expand->elmceq != elmceqRATIO));
+ enumValueToString(LambdaWeightWillReachEquilibrium::Ratio));
+ CHECK((expand->equil_ratio > 0) && (expand->elmceq != LambdaWeightWillReachEquilibrium::Ratio));
sprintf(err_buf,
"weight-equil-number-all-lambda (%d) must be a positive integer if "
"lmc-weights-equil=%s",
expand->equil_n_at_lam,
- elmceq_names[elmceqNUMATLAM]);
- CHECK((expand->equil_n_at_lam <= 0) && (expand->elmceq == elmceqNUMATLAM));
+ enumValueToString(LambdaWeightWillReachEquilibrium::NumAtLambda));
+ CHECK((expand->equil_n_at_lam <= 0)
+ && (expand->elmceq == LambdaWeightWillReachEquilibrium::NumAtLambda));
sprintf(err_buf,
"weight-equil-number-samples (%d) must be a positive integer if "
"lmc-weights-equil=%s",
expand->equil_samples,
- elmceq_names[elmceqSAMPLES]);
- CHECK((expand->equil_samples <= 0) && (expand->elmceq == elmceqSAMPLES));
+ enumValueToString(LambdaWeightWillReachEquilibrium::Samples));
+ CHECK((expand->equil_samples <= 0) && (expand->elmceq == LambdaWeightWillReachEquilibrium::Samples));
sprintf(err_buf,
"weight-equil-number-steps (%d) must be a positive integer if lmc-weights-equil=%s",
expand->equil_steps,
- elmceq_names[elmceqSTEPS]);
- CHECK((expand->equil_steps <= 0) && (expand->elmceq == elmceqSTEPS));
+ enumValueToString(LambdaWeightWillReachEquilibrium::Steps));
+ CHECK((expand->equil_steps <= 0) && (expand->elmceq == LambdaWeightWillReachEquilibrium::Steps));
sprintf(err_buf,
"weight-equil-wl-delta (%f) must be > 0 if lmc-weights-equil=%s",
expand->equil_wl_delta,
- elmceq_names[elmceqWLDELTA]);
- CHECK((expand->equil_wl_delta <= 0) && (expand->elmceq == elmceqWLDELTA));
+ enumValueToString(LambdaWeightWillReachEquilibrium::WLDelta));
+ CHECK((expand->equil_wl_delta <= 0)
+ && (expand->elmceq == LambdaWeightWillReachEquilibrium::WLDelta));
sprintf(err_buf,
"weight-equil-count-ratio (%f) must be > 0 if lmc-weights-equil=%s",
expand->equil_ratio,
- elmceq_names[elmceqRATIO]);
- CHECK((expand->equil_ratio <= 0) && (expand->elmceq == elmceqRATIO));
+ enumValueToString(LambdaWeightWillReachEquilibrium::Ratio));
+ CHECK((expand->equil_ratio <= 0) && (expand->elmceq == LambdaWeightWillReachEquilibrium::Ratio));
sprintf(err_buf,
"lmc-weights-equil=%s only possible when lmc-stats = %s or lmc-stats %s",
- elmceq_names[elmceqWLDELTA],
- elamstats_names[elamstatsWL],
- elamstats_names[elamstatsWWL]);
- CHECK((expand->elmceq == elmceqWLDELTA) && (!EWL(expand->elamstats)));
+ enumValueToString(LambdaWeightWillReachEquilibrium::WLDelta),
+ enumValueToString(LambdaWeightCalculation::WL),
+ enumValueToString(LambdaWeightCalculation::WWL));
+ CHECK((expand->elmceq == LambdaWeightWillReachEquilibrium::WLDelta) && (!EWL(expand->elamstats)));
sprintf(err_buf, "lmc-repeats (%d) must be greater than 0", expand->lmc_repeats);
CHECK((expand->lmc_repeats <= 0));
fep->init_fep_state,
expand->lmc_forced_nstart);
CHECK((fep->init_fep_state != 0) && (expand->lmc_forced_nstart > 0)
- && (expand->elmcmove != elmcmoveNO));
+ && (expand->elmcmove != LambdaMoveCalculation::No));
sprintf(err_buf, "lmc-forced-nstart (%d) must not be negative", expand->lmc_forced_nstart);
CHECK((expand->lmc_forced_nstart < 0));
sprintf(err_buf,
CHECK((expand->wl_scale <= 0) || (expand->wl_scale >= 1));
/* if there is no temperature control, we need to specify an MC temperature */
- if (!integratorHasReferenceTemperature(ir) && (expand->elmcmove != elmcmoveNO)
- && (expand->mc_temp <= 0.0))
+ if (!integratorHasReferenceTemperature(ir)
+ && (expand->elmcmove != LambdaMoveCalculation::No) && (expand->mc_temp <= 0.0))
{
sprintf(err_buf,
"If there is no temperature control, and lmc-mcmove!='no', mc_temp must be set "
sprintf(err_buf,
"Can not have dispersion correction with pbc=%s",
c_pbcTypeNames[ir->pbcType].c_str());
- CHECK(ir->eDispCorr != edispcNO);
+ CHECK(ir->eDispCorr != DispersionCorrectionType::No);
}
if (ir->rlist == 0.0)
"with coulombtype = %s or coulombtype = %s\n"
"without periodic boundary conditions (pbc = %s) and\n"
"rcoulomb and rvdw set to zero",
- eel_names[eelCUT],
- eel_names[eelUSER],
+ enumValueToString(CoulombInteractionType::Cut),
+ enumValueToString(CoulombInteractionType::User),
c_pbcTypeNames[PbcType::No].c_str());
- CHECK(((ir->coulombtype != eelCUT) && (ir->coulombtype != eelUSER))
+ CHECK(((ir->coulombtype != CoulombInteractionType::Cut)
+ && (ir->coulombtype != CoulombInteractionType::User))
|| (ir->pbcType != PbcType::No) || (ir->rcoulomb != 0.0) || (ir->rvdw != 0.0));
if (ir->nstlist > 0)
{
// TODO Change this behaviour. There should be exactly one way
// to turn off an algorithm.
- ir->comm_mode = ecmNO;
+ ir->comm_mode = ComRemovalAlgorithm::No;
}
- if (ir->comm_mode != ecmNO)
+ if (ir->comm_mode != ComRemovalAlgorithm::No)
{
if (ir->nstcomm < 0)
{
ir->nstcomm = ir->nstcalcenergy;
}
- if (ir->comm_mode == ecmANGULAR)
+ if (ir->comm_mode == ComRemovalAlgorithm::Angular)
{
sprintf(err_buf,
"Can not remove the rotation around the center of mass with periodic "
}
}
- if (EI_STATE_VELOCITY(ir->eI) && !EI_SD(ir->eI) && ir->pbcType == PbcType::No && ir->comm_mode != ecmANGULAR)
+ if (EI_STATE_VELOCITY(ir->eI) && !EI_SD(ir->eI) && ir->pbcType == PbcType::No
+ && ir->comm_mode != ComRemovalAlgorithm::Angular)
{
sprintf(warn_buf,
"Tumbling and flying ice-cubes: We are not removing rotation around center of mass "
"in a non-periodic system. You should probably set comm_mode = ANGULAR or use "
"integrator = %s.",
- ei_names[eiSD1]);
+ enumValueToString(IntegrationAlgorithm::SD1));
warning_note(wi, warn_buf);
}
ir->opts.nhchainlength = 0;
}
- if (ir->eI == eiVVAK)
+ if (ir->eI == IntegrationAlgorithm::VVAK)
{
sprintf(err_buf,
"%s implemented primarily for validation, and requires nsttcouple = 1 and "
"nstpcouple = 1.",
- ei_names[eiVVAK]);
+ enumValueToString(IntegrationAlgorithm::VVAK));
CHECK((ir->nsttcouple != 1) || (ir->nstpcouple != 1));
}
sprintf(err_buf,
"%s temperature control not supported for integrator %s.",
enumValueToString(ir->etc),
- ei_names[ir->eI]);
+ enumValueToString(ir->eI));
CHECK(!(EI_VV(ir->eI)));
if (ir->nstcomm > 0 && (ir->etc == TemperatureCoupling::Andersen))
/* ELECTROSTATICS */
/* More checks are in triple check (grompp.c) */
- if (ir->coulombtype == eelSWITCH)
+ if (ir->coulombtype == CoulombInteractionType::Switch)
{
sprintf(warn_buf,
"coulombtype = %s is only for testing purposes and can lead to serious "
"artifacts, advice: use coulombtype = %s",
- eel_names[ir->coulombtype],
- eel_names[eelRF_ZERO]);
+ enumValueToString(ir->coulombtype),
+ enumValueToString(CoulombInteractionType::RFZero));
warning(wi, warn_buf);
}
{
/* reaction field (at the cut-off) */
- if (ir->coulombtype == eelRF_ZERO && ir->epsilon_rf != 0)
+ if (ir->coulombtype == CoulombInteractionType::RFZero && ir->epsilon_rf != 0)
{
sprintf(warn_buf,
"With coulombtype = %s, epsilon-rf must be 0, assuming you meant epsilon_rf=0",
- eel_names[ir->coulombtype]);
+ enumValueToString(ir->coulombtype));
warning(wi, warn_buf);
ir->epsilon_rf = 0.0;
}
{
sprintf(warn_buf,
"Using epsilon-rf = epsilon-r with %s does not make sense",
- eel_names[ir->coulombtype]);
+ enumValueToString(ir->coulombtype));
warning(wi, warn_buf);
}
}
sprintf(err_buf,
"With coulombtype = %s rcoulomb_switch must be < rcoulomb. Or, better: Use the "
"potential modifier options!",
- eel_names[ir->coulombtype]);
+ enumValueToString(ir->coulombtype));
CHECK(ir->rcoulomb_switch >= ir->rcoulomb);
}
}
- if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT)
+ if (ir->coulombtype == CoulombInteractionType::Switch || ir->coulombtype == CoulombInteractionType::Shift)
{
sprintf(err_buf,
"Explicit switch/shift coulomb interactions cannot be used in combination with a "
"secondary coulomb-modifier.");
- CHECK(ir->coulomb_modifier != eintmodNONE);
+ CHECK(ir->coulomb_modifier != InteractionModifiers::None);
}
- if (ir->vdwtype == evdwSWITCH || ir->vdwtype == evdwSHIFT)
+ if (ir->vdwtype == VanDerWaalsType::Switch || ir->vdwtype == VanDerWaalsType::Shift)
{
sprintf(err_buf,
"Explicit switch/shift vdw interactions cannot be used in combination with a "
"secondary vdw-modifier.");
- CHECK(ir->vdw_modifier != eintmodNONE);
+ CHECK(ir->vdw_modifier != InteractionModifiers::None);
}
- if (ir->coulombtype == eelSWITCH || ir->coulombtype == eelSHIFT || ir->vdwtype == evdwSWITCH
- || ir->vdwtype == evdwSHIFT)
+ if (ir->coulombtype == CoulombInteractionType::Switch || ir->coulombtype == CoulombInteractionType::Shift
+ || ir->vdwtype == VanDerWaalsType::Switch || ir->vdwtype == VanDerWaalsType::Shift)
{
sprintf(warn_buf,
"The switch/shift interaction settings are just for compatibility; you will get "
warning_note(wi, warn_buf);
}
- if (ir->coulombtype == eelPMESWITCH || ir->coulomb_modifier == eintmodPOTSWITCH)
+ if (ir->coulombtype == CoulombInteractionType::PmeSwitch
+ || ir->coulomb_modifier == InteractionModifiers::PotSwitch)
{
if (ir->rcoulomb_switch / ir->rcoulomb < 0.9499)
{
}
}
- if (ir->vdwtype == evdwSWITCH || ir->vdw_modifier == eintmodPOTSWITCH)
+ if (ir->vdwtype == VanDerWaalsType::Switch || ir->vdw_modifier == InteractionModifiers::PotSwitch)
{
if (ir->rvdw_switch == 0)
{
if (EEL_FULL(ir->coulombtype))
{
- if (ir->coulombtype == eelPMESWITCH || ir->coulombtype == eelPMEUSER
- || ir->coulombtype == eelPMEUSERSWITCH)
+ if (ir->coulombtype == CoulombInteractionType::PmeSwitch
+ || ir->coulombtype == CoulombInteractionType::PmeUser
+ || ir->coulombtype == CoulombInteractionType::PmeUserSwitch)
{
- sprintf(err_buf, "With coulombtype = %s, rcoulomb must be <= rlist", eel_names[ir->coulombtype]);
+ sprintf(err_buf,
+ "With coulombtype = %s, rcoulomb must be <= rlist",
+ enumValueToString(ir->coulombtype));
CHECK(ir->rcoulomb > ir->rlist);
}
}
{
// TODO: Move these checks into the ewald module with the options class
int orderMin = 3;
- int orderMax = (ir->coulombtype == eelP3M_AD ? 8 : 12);
+ int orderMax = (ir->coulombtype == CoulombInteractionType::P3mAD ? 8 : 12);
if (ir->pme_order < orderMin || ir->pme_order > orderMax)
{
sprintf(warn_buf,
"With coulombtype = %s, you should have %d <= pme-order <= %d",
- eel_names[ir->coulombtype],
+ enumValueToString(ir->coulombtype),
orderMin,
orderMax);
warning_error(wi, warn_buf);
if (ir->nwall == 2 && EEL_FULL(ir->coulombtype))
{
- if (ir->ewald_geometry == eewg3D)
+ if (ir->ewald_geometry == EwaldGeometry::ThreeD)
{
sprintf(warn_buf,
"With pbc=%s you should use ewald-geometry=%s",
c_pbcTypeNames[ir->pbcType].c_str(),
- eewg_names[eewg3DC]);
+ enumValueToString(EwaldGeometry::ThreeDC));
warning(wi, warn_buf);
}
/* This check avoids extra pbc coding for exclusion corrections */
sprintf(err_buf, "wall-ewald-zfac should be >= 2");
CHECK(ir->wall_ewald_zfac < 2);
}
- if ((ir->ewald_geometry == eewg3DC) && (ir->pbcType != PbcType::XY) && EEL_FULL(ir->coulombtype))
+ if ((ir->ewald_geometry == EwaldGeometry::ThreeDC) && (ir->pbcType != PbcType::XY)
+ && EEL_FULL(ir->coulombtype))
{
sprintf(warn_buf,
"With %s and ewald_geometry = %s you should use pbc = %s",
- eel_names[ir->coulombtype],
- eewg_names[eewg3DC],
+ enumValueToString(ir->coulombtype),
+ enumValueToString(EwaldGeometry::ThreeDC),
c_pbcTypeNames[PbcType::XY].c_str());
warning(wi, warn_buf);
}
}
}
- if (ir->vdwtype == evdwPME)
+ if (ir->vdwtype == VanDerWaalsType::Pme)
{
- if (!(ir->vdw_modifier == eintmodNONE || ir->vdw_modifier == eintmodPOTSHIFT))
+ if (!(ir->vdw_modifier == InteractionModifiers::None
+ || ir->vdw_modifier == InteractionModifiers::PotShift))
{
sprintf(err_buf,
"With vdwtype = %s, the only supported modifiers are %s and %s",
- evdw_names[ir->vdwtype],
- eintmod_names[eintmodPOTSHIFT],
- eintmod_names[eintmodNONE]);
+ enumValueToString(ir->vdwtype),
+ enumValueToString(InteractionModifiers::PotShift),
+ enumValueToString(InteractionModifiers::None));
warning_error(wi, err_buf);
}
}
- if (ir->vdwtype == evdwUSER && ir->eDispCorr != edispcNO)
+ if (ir->vdwtype == VanDerWaalsType::User && ir->eDispCorr != DispersionCorrectionType::No)
{
warning_note(wi,
"You have selected user tables with dispersion correction, the dispersion "
"really want dispersion correction to -C6/r^6.");
}
- if (ir->eI == eiLBFGS && (ir->coulombtype == eelCUT || ir->vdwtype == evdwCUT) && ir->rvdw != 0)
+ if (ir->eI == IntegrationAlgorithm::LBFGS
+ && (ir->coulombtype == CoulombInteractionType::Cut || ir->vdwtype == VanDerWaalsType::Cut)
+ && ir->rvdw != 0)
{
warning(wi, "For efficient BFGS minimization, use switch/shift/pme instead of cut-off.");
}
- if (ir->eI == eiLBFGS && ir->nbfgscorr <= 0)
+ if (ir->eI == IntegrationAlgorithm::LBFGS && ir->nbfgscorr <= 0)
{
warning(wi, "Using L-BFGS with nbfgscorr<=0 just gets you steepest descent.");
}
/* IMPLICIT SOLVENT */
- if (ir->coulombtype == eelGB_NOTUSED)
+ if (ir->coulombtype == CoulombInteractionType::GBNotused)
{
- sprintf(warn_buf, "Invalid option %s for coulombtype", eel_names[ir->coulombtype]);
+ sprintf(warn_buf, "Invalid option %s for coulombtype", enumValueToString(ir->coulombtype));
warning_error(wi, warn_buf);
}
}
// cosine acceleration is only supported in leap-frog
- if (ir->cos_accel != 0.0 && ir->eI != eiMD)
+ if (ir->cos_accel != 0.0 && ir->eI != IntegrationAlgorithm::MD)
{
warning_error(wi, "cos-acceleration is only supported by integrator = md");
}
str = the input string
n = the (pre-allocated) number of doubles read
r = the output array of doubles. */
-static void parse_n_real(char* str, int* n, real** r, warninp_t wi)
+static std::vector<real> parse_n_real(const std::string& str, int* n, warninp_t wi)
{
auto values = gmx::splitString(str);
*n = values.size();
- snew(*r, *n);
+ std::vector<real> r;
for (int i = 0; i < *n; i++)
{
try
{
- (*r)[i] = gmx::fromString<real>(values[i]);
+ r.emplace_back(gmx::fromString<real>(values[i]));
}
catch (gmx::GromacsException&)
{
+ " in string in mdp file. Expected a real number.");
}
}
+ return r;
}
-static void do_fep_params(t_inputrec* ir, char fep_lambda[][STRLEN], char weights[STRLEN], warninp_t wi)
+static void do_fep_params(t_inputrec* ir, gmx::ArrayRef<std::string> fep_lambda, char weights[STRLEN], warninp_t wi)
{
- int i, j, max_n_lambda, nweights, nfep[efptNR];
- t_lambda* fep = ir->fepvals;
- t_expanded* expand = ir->expandedvals;
- real** count_fep_lambdas;
- bool bOneLambda = TRUE;
-
- snew(count_fep_lambdas, efptNR);
+ int i, j, max_n_lambda, nweights;
+ t_lambda* fep = ir->fepvals.get();
+ t_expanded* expand = ir->expandedvals.get();
+ gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, std::vector<real>> count_fep_lambdas;
+ bool bOneLambda = TRUE;
+ gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, int> nfep;
/* FEP input processing */
/* first, identify the number of lambda values for each type.
All that are nonzero must have the same number */
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(nfep))
{
- parse_n_real(fep_lambda[i], &(nfep[i]), &(count_fep_lambdas[i]), wi);
+ count_fep_lambdas[i] = parse_n_real(fep_lambda[static_cast<int>(i)], &(nfep[i]), wi);
}
/* now, determine the number of components. All must be either zero, or equal. */
max_n_lambda = 0;
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(nfep))
{
if (nfep[i] > max_n_lambda)
{
}
}
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(nfep))
{
if (nfep[i] == 0)
{
}
else if (nfep[i] == max_n_lambda)
{
- if (i != efptTEMPERATURE) /* we treat this differently -- not really a reason to compute
+ if (i != FreeEnergyPerturbationCouplingType::Temperature) /* we treat this differently -- not really a reason to compute
the derivative with respect to the temperature currently */
{
ir->fepvals->separate_dvdl[i] = TRUE;
"Number of lambdas (%d) for FEP type %s not equal to number of other types "
"(%d)",
nfep[i],
- efpt_names[i],
+ enumValueToString(i),
max_n_lambda);
}
}
/* we don't print out dhdl if the temperature is changing, since we can't correctly define dhdl in this case */
- ir->fepvals->separate_dvdl[efptTEMPERATURE] = FALSE;
+ ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Temperature] = FALSE;
/* the number of lambdas is the number we've read in, which is either zero
or the same for all */
fep->n_lambda = max_n_lambda;
- /* allocate space for the array of lambda values */
- snew(fep->all_lambda, efptNR);
/* if init_lambda is defined, we need to set lambda */
if ((fep->init_lambda > 0) && (fep->n_lambda == 0))
{
- ir->fepvals->separate_dvdl[efptFEP] = TRUE;
+ ir->fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Fep] = TRUE;
}
/* otherwise allocate the space for all of the lambdas, and transfer the data */
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(nfep))
{
- snew(fep->all_lambda[i], fep->n_lambda);
+ fep->all_lambda[i].resize(fep->n_lambda);
if (nfep[i] > 0) /* if it's zero, then the count_fep_lambda arrays
are zero */
{
{
fep->all_lambda[i][j] = static_cast<double>(count_fep_lambdas[i][j]);
}
- sfree(count_fep_lambdas[i]);
}
}
- sfree(count_fep_lambdas);
/* "fep-vals" is either zero or the full number. If zero, we'll need to define fep-lambdas for
internal bookkeeping -- for now, init_lambda */
- if ((nfep[efptFEP] == 0) && (fep->init_lambda >= 0))
+ if ((nfep[FreeEnergyPerturbationCouplingType::Fep] == 0) && (fep->init_lambda >= 0))
{
for (i = 0; i < fep->n_lambda; i++)
{
- fep->all_lambda[efptFEP][i] = fep->init_lambda;
+ fep->all_lambda[FreeEnergyPerturbationCouplingType::Fep][i] = fep->init_lambda;
}
}
}
else
{
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(nfep))
{
- if ((nfep[i] != 0) && (i != efptFEP))
+ if ((nfep[i] != 0) && (i != FreeEnergyPerturbationCouplingType::Fep))
{
bOneLambda = FALSE;
}
specified (i.e. nfep[i] == 0). This means if fep is not defined,
they are all zero. */
- for (i = 0; i < efptNR; i++)
+ for (auto i : keysOf(nfep))
{
- if ((nfep[i] == 0) && (i != efptFEP))
+ if ((nfep[i] == 0) && (i != FreeEnergyPerturbationCouplingType::Fep))
{
for (j = 0; j < fep->n_lambda; j++)
{
- fep->all_lambda[i][j] = fep->all_lambda[efptFEP][j];
+ fep->all_lambda[i][j] = fep->all_lambda[FreeEnergyPerturbationCouplingType::Fep][j];
}
}
}
/* now read in the weights */
- parse_n_real(weights, &nweights, &(expand->init_lambda_weights), wi);
+ expand->init_lambda_weights = parse_n_real(weights, &nweights, wi);
if (nweights == 0)
{
- snew(expand->init_lambda_weights, fep->n_lambda); /* initialize to zero */
+ expand->init_lambda_weights.resize(fep->n_lambda); /* initialize to zero */
}
else if (nweights != fep->n_lambda)
{
nweights,
fep->n_lambda);
}
- if ((expand->nstexpanded < 0) && (ir->efep != efepNO))
+ if ((expand->nstexpanded < 0) && (ir->efep != FreeEnergyPerturbationType::No))
{
expand->nstexpanded = fep->nstdhdl;
/* if you don't specify nstexpanded when doing expanded ensemble free energy calcs, it is set to nstdhdl */
{
snew(ir->simtempvals->temperatures, ir->fepvals->n_lambda);
- GetSimTemps(ir->fepvals->n_lambda, ir->simtempvals, ir->fepvals->all_lambda[efptTEMPERATURE]);
+ getSimTemps(ir->fepvals->n_lambda,
+ ir->simtempvals.get(),
+ ir->fepvals->all_lambda[FreeEnergyPerturbationCouplingType::Temperature]);
}
template<typename T>
opts->wall_atomtype[i] = gmx_strdup(wallAtomTypes[i].c_str());
}
- if (ir->wall_type == ewt93 || ir->wall_type == ewt104)
+ if (ir->wall_type == WallType::NineThree || ir->wall_type == WallType::TenFour)
{
auto wallDensity = gmx::splitString(wall_density);
if (wallDensity.size() != size_t(ir->nwall))
{
/* read expanded ensemble parameters */
printStringNewline(inp, "expanded ensemble variables");
- expand->nstexpanded = get_eint(inp, "nstexpanded", -1, wi);
- expand->elamstats = get_eeenum(inp, "lmc-stats", elamstats_names, wi);
- expand->elmcmove = get_eeenum(inp, "lmc-move", elmcmove_names, wi);
- expand->elmceq = get_eeenum(inp, "lmc-weights-equil", elmceq_names, wi);
+ expand->nstexpanded = get_eint(inp, "nstexpanded", -1, wi);
+ expand->elamstats = getEnum<LambdaWeightCalculation>(inp, "lmc-stats", wi);
+ expand->elmcmove = getEnum<LambdaMoveCalculation>(inp, "lmc-move", wi);
+ expand->elmceq = getEnum<LambdaWeightWillReachEquilibrium>(inp, "lmc-weights-equil", wi);
expand->equil_n_at_lam = get_eint(inp, "weight-equil-number-all-lambda", -1, wi);
expand->equil_samples = get_eint(inp, "weight-equil-number-samples", -1, wi);
expand->equil_steps = get_eint(inp, "weight-equil-number-steps", -1, wi);
expand->gibbsdeltalam = get_eint(inp, "lmc-gibbsdelta", -1, wi);
expand->lmc_forced_nstart = get_eint(inp, "lmc-forced-nstart", 0, wi);
expand->bSymmetrizedTMatrix =
- (get_eeenum(inp, "symmetrized-transition-matrix", yesno_names, wi) != 0);
+ (getEnum<Boolean>(inp, "symmetrized-transition-matrix", wi) != Boolean::No);
expand->nstTij = get_eint(inp, "nst-transition-matrix", -1, wi);
expand->minvarmin = get_eint(inp, "mininum-var-min", 100, wi); /*default is reasonable */
expand->c_range = get_eint(inp, "weight-c-range", 0, wi); /* default is just C=0 */
expand->wl_scale = get_ereal(inp, "wl-scale", 0.8, wi);
expand->wl_ratio = get_ereal(inp, "wl-ratio", 0.8, wi);
expand->init_wl_delta = get_ereal(inp, "init-wl-delta", 1.0, wi);
- expand->bWLoneovert = (get_eeenum(inp, "wl-oneovert", yesno_names, wi) != 0);
-}
-
-template<typename EnumType>
-EnumType getEnum(std::vector<t_inpfile>* inp, const char* name, warninp_t wi)
-{
- // If we there's no valid option, we'll use the first enum entry as default.
- // Note, this assumes the enum is zero based, which is also assumed by
- // EnumerationWrapper and EnumerationArray.
- const auto defaultEnumValue = EnumType::Default;
- const auto& defaultName = enumValueToString(defaultEnumValue);
- // Get index of option in input
- const auto ii = get_einp(inp, name);
- if (ii == -1)
- {
- // If the option wasn't set, we use the first enum entry as default
- inp->back().value_.assign(defaultName);
- return defaultEnumValue;
- }
-
- // Check if option string can be mapped to a valid enum value
- const auto* optionString = (*inp)[ii].value_.c_str();
- for (auto enumValue : gmx::EnumerationWrapper<EnumType>{})
- {
- if (gmx_strcasecmp_min(enumValueToString(enumValue), optionString) == 0)
- {
- return enumValue;
- }
- }
-
- // If we get here, the option set is invalid. Print error.
- std::string errorMessage = gmx::formatString(
- "Invalid enum '%s' for variable %s, using '%s'\n", optionString, name, defaultName);
- errorMessage += gmx::formatString("Next time, use one of:");
- for (auto enumValue : gmx::EnumerationWrapper<EnumType>{})
- {
- errorMessage += gmx::formatString(" '%s'", enumValueToString(enumValue));
- }
- if (wi != nullptr)
- {
- warning_error(wi, errorMessage);
- }
- else
- {
- fprintf(stderr, "%s\n", errorMessage.c_str());
- }
- (*inp)[ii].value_.assign(defaultName);
- return defaultEnumValue;
+ expand->bWLoneovert = (getEnum<Boolean>(inp, "wl-oneovert", wi) != Boolean::No);
}
/*! \brief Return whether an end state with the given coupling-lambda
double dumdub[2][6];
int i, j, m;
char warn_buf[STRLEN];
- t_lambda* fep = ir->fepvals;
- t_expanded* expand = ir->expandedvals;
+ t_lambda* fep = ir->fepvals.get();
+ t_expanded* expand = ir->expandedvals.get();
const char* no_names[] = { "no", nullptr };
setStringEntry(&inp, "define", opts->define, nullptr);
printStringNewline(&inp, "RUN CONTROL PARAMETERS");
- ir->eI = get_eeenum(&inp, "integrator", ei_names, wi);
+ ir->eI = getEnum<IntegrationAlgorithm>(&inp, "integrator", wi);
printStringNoNewline(&inp, "Start time and timestep in ps");
ir->init_t = get_ereal(&inp, "tinit", 0.0, wi);
ir->delta_t = get_ereal(&inp, "dt", 0.001, wi);
&inp, "Part index is updated automatically on checkpointing (keeps files separate)");
ir->simulation_part = get_eint(&inp, "simulation-part", 1, wi);
printStringNoNewline(&inp, "Multiple time-stepping");
- ir->useMts = (get_eeenum(&inp, "mts", yesno_names, wi) != 0);
+ ir->useMts = (getEnum<Boolean>(&inp, "mts", wi) != Boolean::No);
if (ir->useMts)
{
gmx::GromppMtsOpts& mtsOpts = opts->mtsOpts;
}
}
printStringNoNewline(&inp, "mode for center of mass motion removal");
- ir->comm_mode = get_eeenum(&inp, "comm-mode", ecm_names, wi);
+ ir->comm_mode = getEnum<ComRemovalAlgorithm>(&inp, "comm-mode", wi);
printStringNoNewline(&inp, "number of steps for center of mass motion removal");
ir->nstcomm = get_eint(&inp, "nstcomm", 100, wi);
printStringNoNewline(&inp, "group(s) for center of mass motion removal");
/* Neighbor searching */
printStringNewline(&inp, "NEIGHBORSEARCHING PARAMETERS");
printStringNoNewline(&inp, "cut-off scheme (Verlet: particle based cut-offs)");
- ir->cutoff_scheme = get_eeenum(&inp, "cutoff-scheme", ecutscheme_names, wi);
+ ir->cutoff_scheme = getEnum<CutoffScheme>(&inp, "cutoff-scheme", wi);
printStringNoNewline(&inp, "nblist update frequency");
ir->nstlist = get_eint(&inp, "nstlist", 10, wi);
printStringNoNewline(&inp, "Periodic boundary conditions: xyz, no, xy");
pbcTypesNamesChar.push_back(pbcTypeName.c_str());
}
ir->pbcType = static_cast<PbcType>(get_eeenum(&inp, "pbc", pbcTypesNamesChar.data(), wi));
- ir->bPeriodicMols = get_eeenum(&inp, "periodic-molecules", yesno_names, wi) != 0;
+ ir->bPeriodicMols = getEnum<Boolean>(&inp, "periodic-molecules", wi) != Boolean::No;
printStringNoNewline(&inp,
"Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,");
printStringNoNewline(&inp, "a value of -1 means: use rlist");
/* Electrostatics */
printStringNewline(&inp, "OPTIONS FOR ELECTROSTATICS AND VDW");
printStringNoNewline(&inp, "Method for doing electrostatics");
- ir->coulombtype = get_eeenum(&inp, "coulombtype", eel_names, wi);
- ir->coulomb_modifier = get_eeenum(&inp, "coulomb-modifier", eintmod_names, wi);
+ ir->coulombtype = getEnum<CoulombInteractionType>(&inp, "coulombtype", wi);
+ ir->coulomb_modifier = getEnum<InteractionModifiers>(&inp, "coulomb-modifier", wi);
printStringNoNewline(&inp, "cut-off lengths");
ir->rcoulomb_switch = get_ereal(&inp, "rcoulomb-switch", 0.0, wi);
ir->rcoulomb = get_ereal(&inp, "rcoulomb", 1.0, wi);
ir->epsilon_r = get_ereal(&inp, "epsilon-r", 1.0, wi);
ir->epsilon_rf = get_ereal(&inp, "epsilon-rf", 0.0, wi);
printStringNoNewline(&inp, "Method for doing Van der Waals");
- ir->vdwtype = get_eeenum(&inp, "vdw-type", evdw_names, wi);
- ir->vdw_modifier = get_eeenum(&inp, "vdw-modifier", eintmod_names, wi);
+ ir->vdwtype = getEnum<VanDerWaalsType>(&inp, "vdw-type", wi);
+ ir->vdw_modifier = getEnum<InteractionModifiers>(&inp, "vdw-modifier", wi);
printStringNoNewline(&inp, "cut-off lengths");
ir->rvdw_switch = get_ereal(&inp, "rvdw-switch", 0.0, wi);
ir->rvdw = get_ereal(&inp, "rvdw", 1.0, wi);
printStringNoNewline(&inp, "Apply long range dispersion corrections for Energy and Pressure");
- ir->eDispCorr = get_eeenum(&inp, "DispCorr", edispc_names, wi);
+ ir->eDispCorr = getEnum<DispersionCorrectionType>(&inp, "DispCorr", wi);
printStringNoNewline(&inp, "Extension of the potential lookup tables beyond the cut-off");
ir->tabext = get_ereal(&inp, "table-extension", 1.0, wi);
printStringNoNewline(&inp, "Separate tables between energy group pairs");
ir->pme_order = get_eint(&inp, "pme-order", 4, wi);
ir->ewald_rtol = get_ereal(&inp, "ewald-rtol", 0.00001, wi);
ir->ewald_rtol_lj = get_ereal(&inp, "ewald-rtol-lj", 0.001, wi);
- ir->ljpme_combination_rule = get_eeenum(&inp, "lj-pme-comb-rule", eljpme_names, wi);
- ir->ewald_geometry = get_eeenum(&inp, "ewald-geometry", eewg_names, wi);
+ ir->ljpme_combination_rule = getEnum<LongRangeVdW>(&inp, "lj-pme-comb-rule", wi);
+ ir->ewald_geometry = getEnum<EwaldGeometry>(&inp, "ewald-geometry", wi);
ir->epsilon_surface = get_ereal(&inp, "epsilon-surface", 0.0, wi);
/* Implicit solvation is no longer supported, but we need grompp
ir->etc = getEnum<TemperatureCoupling>(&inp, "tcoupl", wi);
ir->nsttcouple = get_eint(&inp, "nsttcouple", -1, wi);
ir->opts.nhchainlength = get_eint(&inp, "nh-chain-length", 10, wi);
- ir->bPrintNHChains = (get_eeenum(&inp, "print-nose-hoover-chain-variables", yesno_names, wi) != 0);
+ ir->bPrintNHChains = (getEnum<Boolean>(&inp, "print-nose-hoover-chain-variables", wi) != Boolean::No);
printStringNoNewline(&inp, "Groups to couple separately");
setStringEntry(&inp, "tc-grps", inputrecStrings->tcgrps, nullptr);
printStringNoNewline(&inp, "Time constant (ps) and reference temperature (K)");
setStringEntry(&inp, "ref-t", inputrecStrings->ref_t, nullptr);
printStringNoNewline(&inp, "pressure coupling");
ir->epc = getEnum<PressureCoupling>(&inp, "pcoupl", wi);
- ir->epct = get_eeenum(&inp, "pcoupltype", epcoupltype_names, wi);
+ ir->epct = getEnum<PressureCouplingType>(&inp, "pcoupltype", wi);
ir->nstpcouple = get_eint(&inp, "nstpcouple", -1, wi);
printStringNoNewline(&inp, "Time constant (ps), compressibility (1/bar) and reference P (bar)");
ir->tau_p = get_ereal(&inp, "tau-p", 1.0, wi);
setStringEntry(&inp, "compressibility", dumstr[0], nullptr);
setStringEntry(&inp, "ref-p", dumstr[1], nullptr);
printStringNoNewline(&inp, "Scaling of reference coordinates, No, All or COM");
- ir->refcoord_scaling = get_eeenum(&inp, "refcoord-scaling", erefscaling_names, wi);
+ ir->refcoord_scaling = getEnum<RefCoordScaling>(&inp, "refcoord-scaling", wi);
/* QMMM */
printStringNewline(&inp, "OPTIONS FOR QMMM calculations");
- ir->bQMMM = (get_eeenum(&inp, "QMMM", yesno_names, wi) != 0);
+ ir->bQMMM = (getEnum<Boolean>(&inp, "QMMM", wi) != Boolean::No);
printStringNoNewline(&inp, "Groups treated with MiMiC");
setStringEntry(&inp, "QMMM-grps", inputrecStrings->QMMM, nullptr);
/* Startup run */
printStringNewline(&inp, "GENERATE VELOCITIES FOR STARTUP RUN");
- opts->bGenVel = (get_eeenum(&inp, "gen-vel", yesno_names, wi) != 0);
+ opts->bGenVel = (getEnum<Boolean>(&inp, "gen-vel", wi) != Boolean::No);
opts->tempi = get_ereal(&inp, "gen-temp", 300.0, wi);
opts->seed = get_eint(&inp, "gen-seed", -1, wi);
printStringNewline(&inp, "OPTIONS FOR BONDS");
opts->nshake = get_eeenum(&inp, "constraints", constraints, wi);
printStringNoNewline(&inp, "Type of constraint algorithm");
- ir->eConstrAlg = get_eeenum(&inp, "constraint-algorithm", econstr_names, wi);
+ ir->eConstrAlg = getEnum<ConstraintAlgorithm>(&inp, "constraint-algorithm", wi);
printStringNoNewline(&inp, "Do not constrain the start configuration");
- ir->bContinuation = (get_eeenum(&inp, "continuation", yesno_names, wi) != 0);
+ ir->bContinuation = (getEnum<Boolean>(&inp, "continuation", wi) != Boolean::No);
printStringNoNewline(&inp,
"Use successive overrelaxation to reduce the number of shake iterations");
- ir->bShakeSOR = (get_eeenum(&inp, "Shake-SOR", yesno_names, wi) != 0);
+ ir->bShakeSOR = (getEnum<Boolean>(&inp, "Shake-SOR", wi) != Boolean::No);
printStringNoNewline(&inp, "Relative tolerance of shake");
ir->shake_tol = get_ereal(&inp, "shake-tol", 0.0001, wi);
printStringNoNewline(&inp, "Highest order in the expansion of the constraint coupling matrix");
printStringNoNewline(&inp, "rotates over more degrees than");
ir->LincsWarnAngle = get_ereal(&inp, "lincs-warnangle", 30.0, wi);
printStringNoNewline(&inp, "Convert harmonic bonds to morse potentials");
- opts->bMorse = (get_eeenum(&inp, "morse", yesno_names, wi) != 0);
+ opts->bMorse = (getEnum<Boolean>(&inp, "morse", wi) != Boolean::No);
/* Energy group exclusions */
printStringNewline(&inp, "ENERGY GROUP EXCLUSIONS");
printStringNoNewline(
&inp, "Number of walls, type, atom types, densities and box-z scale factor for Ewald");
ir->nwall = get_eint(&inp, "nwall", 0, wi);
- ir->wall_type = get_eeenum(&inp, "wall-type", ewt_names, wi);
+ ir->wall_type = getEnum<WallType>(&inp, "wall-type", wi);
ir->wall_r_linpot = get_ereal(&inp, "wall-r-linpot", -1, wi);
setStringEntry(&inp, "wall-atomtype", inputrecStrings->wall_atomtype, nullptr);
setStringEntry(&inp, "wall-density", inputrecStrings->wall_density, nullptr);
/* COM pulling */
printStringNewline(&inp, "COM PULLING");
- ir->bPull = (get_eeenum(&inp, "pull", yesno_names, wi) != 0);
+ ir->bPull = (getEnum<Boolean>(&inp, "pull", wi) != Boolean::No);
if (ir->bPull)
{
ir->pull = std::make_unique<pull_params_t>();
{
for (int c = 0; c < ir->pull->ncoord; c++)
{
- if (ir->pull->coord[c].eType == epullCONSTRAINT)
+ if (ir->pull->coord[c].eType == PullingAlgorithm::Constraint)
{
warning_error(wi,
"Constraint COM pulling is not supported in combination with "
/* AWH biasing
NOTE: needs COM pulling or free energy input */
printStringNewline(&inp, "AWH biasing");
- ir->bDoAwh = (get_eeenum(&inp, "awh", yesno_names, wi) != 0);
+ ir->bDoAwh = (getEnum<Boolean>(&inp, "awh", wi) != Boolean::No);
if (ir->bDoAwh)
{
ir->awhParams = gmx::readAwhParams(&inp, wi);
/* Enforced rotation */
printStringNewline(&inp, "ENFORCED ROTATION");
printStringNoNewline(&inp, "Enforced rotation: No or Yes");
- ir->bRot = (get_eeenum(&inp, "rotation", yesno_names, wi) != 0);
+ ir->bRot = (getEnum<Boolean>(&inp, "rotation", wi) != Boolean::No);
if (ir->bRot)
{
snew(ir->rot, 1);
/* Refinement */
printStringNewline(&inp, "NMR refinement stuff");
printStringNoNewline(&inp, "Distance restraints type: No, Simple or Ensemble");
- ir->eDisre = get_eeenum(&inp, "disre", edisre_names, wi);
+ ir->eDisre = getEnum<DistanceRestraintRefinement>(&inp, "disre", wi);
printStringNoNewline(
&inp, "Force weighting of pairs in one distance restraint: Conservative or Equal");
- ir->eDisreWeighting = get_eeenum(&inp, "disre-weighting", edisreweighting_names, wi);
+ ir->eDisreWeighting = getEnum<DistanceRestraintWeighting>(&inp, "disre-weighting", wi);
printStringNoNewline(&inp, "Use sqrt of the time averaged times the instantaneous violation");
- ir->bDisreMixed = (get_eeenum(&inp, "disre-mixed", yesno_names, wi) != 0);
+ ir->bDisreMixed = (getEnum<Boolean>(&inp, "disre-mixed", wi) != Boolean::No);
ir->dr_fc = get_ereal(&inp, "disre-fc", 1000.0, wi);
ir->dr_tau = get_ereal(&inp, "disre-tau", 0.0, wi);
printStringNoNewline(&inp, "Output frequency for pair distances to energy file");
ir->nstdisreout = get_eint(&inp, "nstdisreout", 100, wi);
printStringNoNewline(&inp, "Orientation restraints: No or Yes");
- opts->bOrire = (get_eeenum(&inp, "orire", yesno_names, wi) != 0);
+ opts->bOrire = (getEnum<Boolean>(&inp, "orire", wi) != Boolean::No);
printStringNoNewline(&inp, "Orientation restraints force constant and tau for time averaging");
ir->orires_fc = get_ereal(&inp, "orire-fc", 0.0, wi);
ir->orires_tau = get_ereal(&inp, "orire-tau", 0.0, wi);
/* free energy variables */
printStringNewline(&inp, "Free energy variables");
- ir->efep = get_eeenum(&inp, "free-energy", efep_names, wi);
+ ir->efep = getEnum<FreeEnergyPerturbationType>(&inp, "free-energy", wi);
setStringEntry(&inp, "couple-moltype", inputrecStrings->couple_moltype, nullptr);
opts->couple_lam0 = get_eeenum(&inp, "couple-lambda0", couple_lam, wi);
opts->couple_lam1 = get_eeenum(&inp, "couple-lambda1", couple_lam, wi);
- opts->bCoupleIntra = (get_eeenum(&inp, "couple-intramol", yesno_names, wi) != 0);
+ opts->bCoupleIntra = (getEnum<Boolean>(&inp, "couple-intramol", wi) != Boolean::No);
fep->init_lambda = get_ereal(&inp, "init-lambda", -1, wi); /* start with -1 so
we can recognize if
fep->init_fep_state = get_eint(&inp, "init-lambda-state", -1, wi);
fep->delta_lambda = get_ereal(&inp, "delta-lambda", 0.0, wi);
fep->nstdhdl = get_eint(&inp, "nstdhdl", 50, wi);
- setStringEntry(&inp, "fep-lambdas", inputrecStrings->fep_lambda[efptFEP], nullptr);
- setStringEntry(&inp, "mass-lambdas", inputrecStrings->fep_lambda[efptMASS], nullptr);
- setStringEntry(&inp, "coul-lambdas", inputrecStrings->fep_lambda[efptCOUL], nullptr);
- setStringEntry(&inp, "vdw-lambdas", inputrecStrings->fep_lambda[efptVDW], nullptr);
- setStringEntry(&inp, "bonded-lambdas", inputrecStrings->fep_lambda[efptBONDED], nullptr);
- setStringEntry(&inp, "restraint-lambdas", inputrecStrings->fep_lambda[efptRESTRAINT], nullptr);
- setStringEntry(&inp, "temperature-lambdas", inputrecStrings->fep_lambda[efptTEMPERATURE], nullptr);
+ inputrecStrings->fep_lambda[FreeEnergyPerturbationCouplingType::Fep] =
+ setStringEntry(&inp, "fep-lambdas", "");
+ inputrecStrings->fep_lambda[FreeEnergyPerturbationCouplingType::Mass] =
+ setStringEntry(&inp, "mass-lambdas", "");
+ inputrecStrings->fep_lambda[FreeEnergyPerturbationCouplingType::Coul] =
+ setStringEntry(&inp, "coul-lambdas", "");
+ inputrecStrings->fep_lambda[FreeEnergyPerturbationCouplingType::Vdw] =
+ setStringEntry(&inp, "vdw-lambdas", "");
+ inputrecStrings->fep_lambda[FreeEnergyPerturbationCouplingType::Bonded] =
+ setStringEntry(&inp, "bonded-lambdas", "");
+ inputrecStrings->fep_lambda[FreeEnergyPerturbationCouplingType::Restraint] =
+ setStringEntry(&inp, "restraint-lambdas", "");
+ inputrecStrings->fep_lambda[FreeEnergyPerturbationCouplingType::Temperature] =
+ setStringEntry(&inp, "temperature-lambdas", "");
fep->lambda_neighbors = get_eint(&inp, "calc-lambda-neighbors", 1, wi);
setStringEntry(&inp, "init-lambda-weights", inputrecStrings->lambda_weights, nullptr);
- fep->edHdLPrintEnergy = get_eeenum(&inp, "dhdl-print-energy", edHdLPrintEnergy_names, wi);
+ fep->edHdLPrintEnergy = getEnum<FreeEnergyPrintEnergy>(&inp, "dhdl-print-energy", wi);
fep->sc_alpha = get_ereal(&inp, "sc-alpha", 0.0, wi);
fep->sc_power = get_eint(&inp, "sc-power", 1, wi);
fep->sc_r_power = get_ereal(&inp, "sc-r-power", 6.0, wi);
fep->sc_sigma = get_ereal(&inp, "sc-sigma", 0.3, wi);
- fep->bScCoul = (get_eeenum(&inp, "sc-coul", yesno_names, wi) != 0);
+ fep->bScCoul = (getEnum<Boolean>(&inp, "sc-coul", wi) != Boolean::No);
fep->dh_hist_size = get_eint(&inp, "dh_hist_size", 0, wi);
fep->dh_hist_spacing = get_ereal(&inp, "dh_hist_spacing", 0.1, wi);
- fep->separate_dhdl_file = get_eeenum(&inp, "separate-dhdl-file", separate_dhdl_file_names, wi);
- fep->dhdl_derivatives = get_eeenum(&inp, "dhdl-derivatives", dhdl_derivatives_names, wi);
+ fep->separate_dhdl_file = getEnum<SeparateDhdlFile>(&inp, "separate-dhdl-file", wi);
+ fep->dhdl_derivatives = getEnum<DhDlDerivativeCalculation>(&inp, "dhdl-derivatives", wi);
fep->dh_hist_size = get_eint(&inp, "dh_hist_size", 0, wi);
fep->dh_hist_spacing = get_ereal(&inp, "dh_hist_spacing", 0.1, wi);
/* simulated tempering variables */
printStringNewline(&inp, "simulated tempering variables");
- ir->bSimTemp = (get_eeenum(&inp, "simulated-tempering", yesno_names, wi) != 0);
- ir->simtempvals->eSimTempScale = get_eeenum(&inp, "simulated-tempering-scaling", esimtemp_names, wi);
+ ir->bSimTemp = (getEnum<Boolean>(&inp, "simulated-tempering", wi) != Boolean::No);
+ ir->simtempvals->eSimTempScale = getEnum<SimulatedTempering>(&inp, "simulated-tempering-scaling", wi);
ir->simtempvals->simtemp_low = get_ereal(&inp, "sim-temp-low", 300.0, wi);
ir->simtempvals->simtemp_high = get_ereal(&inp, "sim-temp-high", 300.0, wi);
/* expanded ensemble variables */
- if (ir->efep == efepEXPANDED || ir->bSimTemp)
+ if (ir->efep == FreeEnergyPerturbationType::Expanded || ir->bSimTemp)
{
read_expandedparams(&inp, expand, wi);
}
printStringNewline(&inp,
"Ion/water position swapping for computational electrophysiology setups");
printStringNoNewline(&inp, "Swap positions along direction: no, X, Y, Z");
- ir->eSwapCoords = get_eeenum(&inp, "swapcoords", eSwapTypes_names, wi);
- if (ir->eSwapCoords != eswapNO)
+ ir->eSwapCoords = getEnum<SwapType>(&inp, "swapcoords", wi);
+ if (ir->eSwapCoords != SwapType::No)
{
char buf[STRLEN];
int nIonTypes;
{
warning_error(wi, "You need to provide at least one ion type for position exchanges.");
}
- ir->swap->ngrp = nIonTypes + eSwapFixedGrpNR;
+ ir->swap->ngrp = nIonTypes + static_cast<int>(SwapGroupSplittingType::Count);
snew(ir->swap->grp, ir->swap->ngrp);
for (i = 0; i < ir->swap->ngrp; i++)
{
}
printStringNoNewline(&inp,
"Two index groups that contain the compartment-partitioning atoms");
- setStringEntry(&inp, "split-group0", ir->swap->grp[eGrpSplit0].molname, nullptr);
- setStringEntry(&inp, "split-group1", ir->swap->grp[eGrpSplit1].molname, nullptr);
+ setStringEntry(&inp,
+ "split-group0",
+ ir->swap->grp[static_cast<int>(SwapGroupSplittingType::Split0)].molname,
+ nullptr);
+ setStringEntry(&inp,
+ "split-group1",
+ ir->swap->grp[static_cast<int>(SwapGroupSplittingType::Split1)].molname,
+ nullptr);
printStringNoNewline(&inp,
"Use center of mass of split groups (yes/no), otherwise center of "
"geometry is used");
- ir->swap->massw_split[0] = (get_eeenum(&inp, "massw-split0", yesno_names, wi) != 0);
- ir->swap->massw_split[1] = (get_eeenum(&inp, "massw-split1", yesno_names, wi) != 0);
+ ir->swap->massw_split[0] = (getEnum<Boolean>(&inp, "massw-split0", wi) != Boolean::No);
+ ir->swap->massw_split[1] = (getEnum<Boolean>(&inp, "massw-split1", wi) != Boolean::No);
printStringNoNewline(&inp, "Name of solvent molecules");
- setStringEntry(&inp, "solvent-group", ir->swap->grp[eGrpSolvent].molname, nullptr);
+ setStringEntry(&inp,
+ "solvent-group",
+ ir->swap->grp[static_cast<int>(SwapGroupSplittingType::Solvent)].molname,
+ nullptr);
printStringNoNewline(&inp,
"Split cylinder: radius, upper and lower extension (nm) (this will "
printStringNoNewline(&inp, "-1 means fix the numbers as found in step 0");
for (i = 0; i < nIonTypes; i++)
{
- int ig = eSwapFixedGrpNR + i;
+ int ig = static_cast<int>(SwapGroupSplittingType::Count) + i;
sprintf(buf, "iontype%d-name", i);
setStringEntry(&inp, buf, ir->swap->grp[ig].molname, nullptr);
{
switch (ir->epct)
{
- case epctISOTROPIC:
+ case PressureCouplingType::Isotropic:
if (sscanf(dumstr[m], "%lf", &(dumdub[m][XX])) != 1)
{
warning_error(
}
dumdub[m][YY] = dumdub[m][ZZ] = dumdub[m][XX];
break;
- case epctSEMIISOTROPIC:
- case epctSURFACETENSION:
+ case PressureCouplingType::SemiIsotropic:
+ case PressureCouplingType::SurfaceTension:
if (sscanf(dumstr[m], "%lf%lf", &(dumdub[m][XX]), &(dumdub[m][ZZ])) != 2)
{
warning_error(
}
dumdub[m][YY] = dumdub[m][XX];
break;
- case epctANISOTROPIC:
+ case PressureCouplingType::Anisotropic:
if (sscanf(dumstr[m],
"%lf%lf%lf%lf%lf%lf",
&(dumdub[m][XX]),
default:
gmx_fatal(FARGS,
"Pressure coupling type %s not implemented yet",
- epcoupltype_names[ir->epct]);
+ enumValueToString(ir->epct));
}
}
}
ir->ref_p[i][i] = dumdub[1][i];
ir->compress[i][i] = dumdub[0][i];
}
- if (ir->epct == epctANISOTROPIC)
+ if (ir->epct == PressureCouplingType::Anisotropic)
{
ir->ref_p[XX][YY] = dumdub[1][3];
ir->ref_p[XX][ZZ] = dumdub[1][4];
}
}
- if (ir->comm_mode == ecmNO)
+ if (ir->comm_mode == ComRemovalAlgorithm::No)
{
ir->nstcomm = 0;
}
opts->couple_moltype = nullptr;
if (strlen(inputrecStrings->couple_moltype) > 0)
{
- if (ir->efep != efepNO)
+ if (ir->efep != FreeEnergyPerturbationType::No)
{
opts->couple_moltype = gmx_strdup(inputrecStrings->couple_moltype);
if (opts->couple_lam0 == opts->couple_lam1)
{
warning(wi, "The lambda=0 and lambda=1 states for coupling are identical");
}
- if (ir->eI == eiMD && (opts->couple_lam0 == ecouplamNONE || opts->couple_lam1 == ecouplamNONE))
+ if (ir->eI == IntegrationAlgorithm::MD
+ && (opts->couple_lam0 == ecouplamNONE || opts->couple_lam1 == ecouplamNONE))
{
warning_note(
wi,
}
}
/* FREE ENERGY AND EXPANDED ENSEMBLE OPTIONS */
- if (ir->efep != efepNO)
+ if (ir->efep != FreeEnergyPerturbationType::No)
{
if (fep->delta_lambda != 0)
{
- ir->efep = efepSLOWGROWTH;
+ ir->efep = FreeEnergyPerturbationType::SlowGrowth;
}
}
- if (fep->edHdLPrintEnergy == edHdLPrintEnergyYES)
+ if (fep->edHdLPrintEnergy == FreeEnergyPrintEnergy::Yes)
{
- fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
+ fep->edHdLPrintEnergy = FreeEnergyPrintEnergy::Total;
warning_note(wi,
"Old option for dhdl-print-energy given: "
"changing \"yes\" to \"total\"\n");
}
- if (ir->bSimTemp && (fep->edHdLPrintEnergy == edHdLPrintEnergyNO))
+ if (ir->bSimTemp && (fep->edHdLPrintEnergy == FreeEnergyPrintEnergy::No))
{
/* always print out the energy to dhdl if we are doing
expanded ensemble, since we need the total energy for
we will allow that if the appropriate mdp setting has
been enabled. Otherwise, total it is:
*/
- fep->edHdLPrintEnergy = edHdLPrintEnergyTOTAL;
+ fep->edHdLPrintEnergy = FreeEnergyPrintEnergy::Total;
}
- if ((ir->efep != efepNO) || ir->bSimTemp)
+ if ((ir->efep != FreeEnergyPerturbationType::No) || ir->bSimTemp)
{
ir->bExpanded = FALSE;
- if ((ir->efep == efepEXPANDED) || ir->bSimTemp)
+ if ((ir->efep == FreeEnergyPerturbationType::Expanded) || ir->bSimTemp)
{
ir->bExpanded = TRUE;
}
* If the (advanced) user does FEP through manual topology changes,
* this check will not be triggered.
*/
- if (ir->efep != efepNO && ir->fepvals->n_lambda == 0 && ir->fepvals->sc_alpha != 0
+ if (ir->efep != FreeEnergyPerturbationType::No && ir->fepvals->n_lambda == 0
+ && ir->fepvals->sc_alpha != 0
&& (couple_lambda_has_vdw_on(opts->couple_lam0) && couple_lambda_has_vdw_on(opts->couple_lam1)))
{
warning(wi,
}
/* Ion/water position swapping checks */
- if (ir->eSwapCoords != eswapNO)
+ if (ir->eSwapCoords != SwapType::No)
{
if (ir->swap->nstswap < 1)
{
for (int i = 0; i < pull->ncoord; i++)
{
- if (pull->coord[i].eType != epullCONSTRAINT)
+ if (pull->coord[i].eType != PullingAlgorithm::Constraint)
{
continue;
}
{
switch (ir->comm_mode)
{
- case ecmLINEAR:
- case ecmLINEAR_ACCELERATION_CORRECTION:
+ case ComRemovalAlgorithm::Linear:
+ case ComRemovalAlgorithm::LinearAccelerationCorrection:
nrdf_vcm_sub[j] = 0;
for (int d = 0; d < ndim_rm_vcm; d++)
{
}
}
break;
- case ecmANGULAR: nrdf_vcm_sub[j] = 6; break;
+ case ComRemovalAlgorithm::Angular: nrdf_vcm_sub[j] = 6; break;
default: gmx_incons("Checking comm_mode");
}
}
/* Just a quick check here, more thorough checks are in mdrun */
- if (strcmp(swap->grp[eGrpSplit0].molname, swap->grp[eGrpSplit1].molname) == 0)
+ if (strcmp(swap->grp[static_cast<int>(SwapGroupSplittingType::Split0)].molname,
+ swap->grp[static_cast<int>(SwapGroupSplittingType::Split1)].molname)
+ == 0)
{
- gmx_fatal(FARGS, "The split groups can not both be '%s'.", swap->grp[eGrpSplit0].molname);
+ gmx_fatal(FARGS,
+ "The split groups can not both be '%s'.",
+ swap->grp[static_cast<int>(SwapGroupSplittingType::Split0)].molname);
}
/* Get the index atoms of the split0, split1, solvent, and swap groups */
{
fprintf(stderr,
"%s group '%s' contains %d atoms.\n",
- ig < 3 ? eSwapFixedGrp_names[ig] : "Swap",
+ ig < 3 ? enumValueToString(static_cast<SwapGroupSplittingType>(ig)) : "Swap",
swap->grp[ig].molname,
swapg->nat);
snew(swapg->ind, swapg->nat);
snew(ir->opts.nrdf, nr);
snew(ir->opts.tau_t, nr);
snew(ir->opts.ref_t, nr);
- if (ir->eI == eiBD && ir->bd_fric == 0)
+ if (ir->eI == IntegrationAlgorithm::BD && ir->bd_fric == 0)
{
fprintf(stderr, "bd-fric=0, so tau-t will be used as the inverse friction constant(s)\n");
}
convertReals(wi, temperatureCouplingTauValues, "tau-t", ir->opts.tau_t);
for (i = 0; (i < nr); i++)
{
- if ((ir->eI == eiBD) && ir->opts.tau_t[i] <= 0)
+ if ((ir->eI == IntegrationAlgorithm::BD) && ir->opts.tau_t[i] <= 0)
{
- sprintf(warn_buf, "With integrator %s tau-t should be larger than 0", ei_names[ir->eI]);
+ sprintf(warn_buf,
+ "With integrator %s tau-t should be larger than 0",
+ enumValueToString(ir->eI));
warning_error(wi, warn_buf);
}
snew(ir->opts.anneal_temp, nr);
for (i = 0; i < nr; i++)
{
- ir->opts.annealing[i] = eannNO;
+ ir->opts.annealing[i] = SimulatedAnnealing::No;
ir->opts.anneal_npoints[i] = 0;
ir->opts.anneal_time[i] = nullptr;
ir->opts.anneal_temp[i] = nullptr;
{
if (gmx::equalCaseInsensitive(simulatedAnnealingGroupNames[i], "N", 1))
{
- ir->opts.annealing[i] = eannNO;
+ ir->opts.annealing[i] = SimulatedAnnealing::No;
}
else if (gmx::equalCaseInsensitive(simulatedAnnealingGroupNames[i], "S", 1))
{
- ir->opts.annealing[i] = eannSINGLE;
+ ir->opts.annealing[i] = SimulatedAnnealing::Single;
bAnneal = TRUE;
}
else if (gmx::equalCaseInsensitive(simulatedAnnealingGroupNames[i], "P", 1))
{
- ir->opts.annealing[i] = eannPERIODIC;
+ ir->opts.annealing[i] = SimulatedAnnealing::Periodic;
bAnneal = TRUE;
}
}
/* Print out some summary information, to make sure we got it right */
for (i = 0; i < nr; i++)
{
- if (ir->opts.annealing[i] != eannNO)
+ if (ir->opts.annealing[i] != SimulatedAnnealing::No)
{
j = groups->groups[SimulationAtomGroupType::TemperatureCoupling][i];
fprintf(stderr,
"Simulated annealing for group %s: %s, %d timepoints\n",
*(groups->groupNames[j]),
- eann_names[ir->opts.annealing[i]],
+ enumValueToString(ir->opts.annealing[i]),
ir->opts.anneal_npoints[i]);
fprintf(stderr, "Time (ps) Temperature (K)\n");
/* All terms except the last one */
/* Finally the last one */
j = ir->opts.anneal_npoints[i] - 1;
- if (ir->opts.annealing[i] == eannSINGLE)
+ if (ir->opts.annealing[i] == SimulatedAnnealing::Single)
{
fprintf(stderr,
"%9.1f- %5.1f\n",
make_rotation_groups(ir->rot, inputrecStrings->rotateGroupNames, defaultIndexGroups, gnames);
}
- if (ir->eSwapCoords != eswapNO)
+ if (ir->eSwapCoords != SwapType::No)
{
make_swap_groups(ir->swap, defaultIndexGroups, gnames);
}
bVerbose,
wi);
- if (ir->comm_mode != ecmNO)
+ if (ir->comm_mode != ComRemovalAlgorithm::No)
{
checkAndUpdateVcmFreezeGroupConsistency(groups, natoms, ir->opts, wi);
}
snew(ir->opts.egp_flags, nr * nr);
bExcl = do_egp_flag(ir, groups, "energygrp-excl", inputrecStrings->egpexcl, EGP_EXCL);
- if (bExcl && ir->cutoff_scheme == ecutsVERLET)
+ if (bExcl && ir->cutoff_scheme == CutoffScheme::Verlet)
{
warning_error(wi, "Energy group exclusions are currently not supported");
}
}
bTable = do_egp_flag(ir, groups, "energygrp-table", inputrecStrings->egptable, EGP_TABLE);
- if (bTable && !(ir->vdwtype == evdwUSER) && !(ir->coulombtype == eelUSER)
- && !(ir->coulombtype == eelPMEUSER) && !(ir->coulombtype == eelPMEUSERSWITCH))
+ if (bTable && !(ir->vdwtype == VanDerWaalsType::User)
+ && !(ir->coulombtype == CoulombInteractionType::User)
+ && !(ir->coulombtype == CoulombInteractionType::PmeUser)
+ && !(ir->coulombtype == CoulombInteractionType::PmeUserSwitch))
{
gmx_fatal(FARGS,
"Can only have energy group pair tables in combination with user tables for VdW "
check_combination_rule_differences(
mtop, 0, &bC6ParametersWorkWithGeometricRules, &bC6ParametersWorkWithLBRules, &bLBRulesPossible);
- if (ir->ljpme_combination_rule == eljpmeLB)
+ if (ir->ljpme_combination_rule == LongRangeVdW::LB)
{
if (!bC6ParametersWorkWithLBRules || !bLBRulesPossible)
{
{
if (!bC6ParametersWorkWithGeometricRules)
{
- if (ir->eDispCorr != edispcNO)
+ if (ir->eDispCorr != DispersionCorrectionType::No)
{
warning_note(wi,
"You are using geometric combination rules in "
"macro-molecule, the artifacts are usually negligible.");
}
- if (ir->cutoff_scheme == ecutsVERLET && ir->verletbuf_tol > 0 && ir->nstlist > 1
+ if (ir->cutoff_scheme == CutoffScheme::Verlet && ir->verletbuf_tol > 0 && ir->nstlist > 1
&& ((EI_MD(ir->eI) || EI_SD(ir->eI))
&& (ir->etc == TemperatureCoupling::VRescale || ir->etc == TemperatureCoupling::Berendsen)))
{
CHECK(ir->opts.tau_t[i] < 0);
}
- if (ir->etc == TemperatureCoupling::AndersenMassive && ir->comm_mode != ecmNO)
+ if (ir->etc == TemperatureCoupling::AndersenMassive && ir->comm_mode != ComRemovalAlgorithm::No)
{
for (i = 0; i < ir->opts.ngtc; i++)
{
}
}
- if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != eiBD && ir->comm_mode == ecmNO
+ if (EI_DYNAMICS(ir->eI) && !EI_SD(ir->eI) && ir->eI != IntegrationAlgorithm::BD
+ && ir->comm_mode == ComRemovalAlgorithm::No
&& !(absolute_reference(ir, sys, FALSE, AbsRef) || ir->nsteps <= 10) && !ETC_ANDERSEN(ir->etc))
{
warning(wi,
}
/* Check for pressure coupling with absolute position restraints */
- if (ir->epc != PressureCoupling::No && ir->refcoord_scaling == erscNO)
+ if (ir->epc != PressureCoupling::No && ir->refcoord_scaling == RefCoordScaling::No)
{
absolute_reference(ir, sys, TRUE, AbsRef);
{
"You are using full electrostatics treatment %s for a system without charges.\n"
"This costs a lot of performance for just processing zeros, consider using %s "
"instead.\n",
- EELTYPE(ir->coulombtype),
- EELTYPE(eelCUT));
+ enumValueToString(ir->coulombtype),
+ enumValueToString(CoulombInteractionType::Cut));
warning(wi, err_buf);
}
}
else
{
- if (ir->coulombtype == eelCUT && ir->rcoulomb > 0)
+ if (ir->coulombtype == CoulombInteractionType::Cut && ir->rcoulomb > 0)
{
sprintf(err_buf,
"You are using a plain Coulomb cut-off, which might produce artifacts.\n"
"You might want to consider using %s electrostatics.\n",
- EELTYPE(eelPME));
+ enumValueToString(CoulombInteractionType::Pme));
warning_note(wi, err_buf);
}
}
}
/* Generalized reaction field */
- if (ir->coulombtype == eelGRF_NOTUSED)
+ if (ir->coulombtype == CoulombInteractionType::GRFNotused)
{
warning_error(wi,
"Generalized reaction-field electrostatics is no longer supported. "
"constant by hand.");
}
- if (ir->efep != efepNO && ir->fepvals->sc_alpha != 0
+ if (ir->efep != FreeEnergyPerturbationType::No && ir->fepvals->sc_alpha != 0
&& !gmx_within_tol(sys->ffparams.reppow, 12.0, 10 * GMX_DOUBLE_EPS))
{
gmx_fatal(FARGS, "Soft-core interactions are only supported with VdW repulsion power 12");
{
for (c = 0; c < ir->pull->ncoord; c++)
{
- if (ir->pull->coord[c].eGeom == epullgDIRPBC && ir->pull->coord[c].vec[m] != 0)
+ if (ir->pull->coord[c].eGeom == PullGroupGeometry::DirectionPBC
+ && ir->pull->coord[c].vec[m] != 0)
{
gmx_fatal(FARGS,
"Can not have dynamic box while using pull geometry '%s' "
"(dim %c)",
- EPULLGEOM(ir->pull->coord[c].eGeom),
+ enumValueToString(ir->pull->coord[c].eGeom),
'x' + m);
}
}
warning_error(wi, ptr);
}
- if (bHasNormalConstraints && ir->eConstrAlg == econtSHAKE)
+ if (bHasNormalConstraints && ir->eConstrAlg == ConstraintAlgorithm::Shake)
{
if (ir->shake_tol <= 0.0)
{
}
}
- if ((ir->eConstrAlg == econtLINCS) && bHasNormalConstraints)
+ if ((ir->eConstrAlg == ConstraintAlgorithm::Lincs) && bHasNormalConstraints)
{
/* If we have Lincs constraints: */
- if (ir->eI == eiMD && ir->etc == TemperatureCoupling::No && ir->eConstrAlg == econtLINCS
- && ir->nLincsIter == 1)
+ if (ir->eI == IntegrationAlgorithm::MD && ir->etc == TemperatureCoupling::No
+ && ir->eConstrAlg == ConstraintAlgorithm::Lincs && ir->nLincsIter == 1)
{
sprintf(warn_buf,
"For energy conservation with LINCS, lincs_iter should be 2 or larger.\n");
warning_note(wi, warn_buf);
}
- if ((ir->eI == eiCG || ir->eI == eiLBFGS) && (ir->nProjOrder < 8))
+ if ((ir->eI == IntegrationAlgorithm::CG || ir->eI == IntegrationAlgorithm::LBFGS)
+ && (ir->nProjOrder < 8))
{
sprintf(warn_buf,
"For accurate %s with LINCS constraints, lincs-order should be 8 or more.",
- ei_names[ir->eI]);
+ enumValueToString(ir->eI));
warning_note(wi, warn_buf);
}
if (ir->epc == PressureCoupling::Mttk)
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff