#include <string>
#include "gromacs/applied_forces/awh/awh.h"
+#include "gromacs/applied_forces/awh/read_params.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
-#include "gromacs/utility/mdmodulenotification.h"
+#include "gromacs/utility/mdmodulesnotifiers.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
//! Labels for energy file quantities
//! \{
+// NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
static const char* conrmsd_nm[] = { "Constr. rmsd", "Constr.2 rmsd" };
-static std::array<const char*, 3> boxs_nm = { "Box-X", "Box-Y", "Box-Z" };
+static constexpr std::array<const char*, 3> boxs_nm = { "Box-X", "Box-Y", "Box-Z" };
-static std::array<const char*, 6> tricl_boxs_nm = { "Box-XX", "Box-YY", "Box-ZZ",
- "Box-YX", "Box-ZX", "Box-ZY" };
+static constexpr std::array<const char*, 6> tricl_boxs_nm = { "Box-XX", "Box-YY", "Box-ZZ",
+ "Box-YX", "Box-ZX", "Box-ZY" };
+// NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
static const char* vol_nm[] = { "Volume" };
+// NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
static const char* dens_nm[] = { "Density" };
+// NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
static const char* pv_nm[] = { "pV" };
+// NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
static const char* enthalpy_nm[] = { "Enthalpy" };
-static std::array<const char*, 6> boxvel_nm = { "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
- "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY" };
+static constexpr std::array<const char*, 6> boxvel_nm = { "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
+ "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY" };
+
+const char* enumValueToString(NonBondedEnergyTerms enumValue)
+{
+ static constexpr gmx::EnumerationArray<NonBondedEnergyTerms, const char*> nonBondedEnergyTermTypeNames = {
+ "Coul-SR", "LJ-SR", "Buck-SR", "Coul-14", "LJ-14"
+ };
+ return nonBondedEnergyTermTypeNames[enumValue];
+}
-const char* egrp_nm[egNR + 1] = { "Coul-SR", "LJ-SR", "Buck-SR", "Coul-14", "LJ-14", nullptr };
//! \}
+static bool haveFepLambdaMoves(const t_inputrec& inputrec)
+{
+ return (inputrec.bExpanded && inputrec.expandedvals->elmcmove > LambdaMoveCalculation::No)
+ || (inputrec.efep != FreeEnergyPerturbationType::No && inputrec.bDoAwh
+ && awhHasFepLambdaDimension(*inputrec.awhParams));
+}
+
namespace gmx
{
* be written out to the .edr file.
*
* \todo Use more std containers.
- * \todo Remove GMX_CONSTRAINTVIR
* \todo Write free-energy output also to energy file (after adding more tests)
*/
-EnergyOutput::EnergyOutput(ener_file* fp_ene,
- const gmx_mtop_t& mtop,
- const t_inputrec& inputrec,
- const pull_t* pull_work,
- FILE* fp_dhdl,
- bool isRerun,
- const StartingBehavior startingBehavior,
- const bool simulationsShareState,
- const MdModulesNotifier& mdModulesNotifier)
+EnergyOutput::EnergyOutput(ener_file* fp_ene,
+ const gmx_mtop_t& mtop,
+ const t_inputrec& inputrec,
+ const pull_t* pull_work,
+ FILE* fp_dhdl,
+ bool isRerun,
+ const StartingBehavior startingBehavior,
+ const bool simulationsShareState,
+ const MDModulesNotifiers& mdModulesNotifiers) :
+ haveFepLambdaMoves_(haveFepLambdaMoves(inputrec))
{
const char* ener_nm[F_NRE];
static const char* vir_nm[] = { "Vir-XX", "Vir-XY", "Vir-XZ", "Vir-YX", "Vir-YY",
"Vir-YZ", "Vir-ZX", "Vir-ZY", "Vir-ZZ" };
- static const char* sv_nm[] = { "ShakeVir-XX", "ShakeVir-XY", "ShakeVir-XZ",
- "ShakeVir-YX", "ShakeVir-YY", "ShakeVir-YZ",
- "ShakeVir-ZX", "ShakeVir-ZY", "ShakeVir-ZZ" };
- static const char* fv_nm[] = { "ForceVir-XX", "ForceVir-XY", "ForceVir-XZ",
- "ForceVir-YX", "ForceVir-YY", "ForceVir-YZ",
- "ForceVir-ZX", "ForceVir-ZY", "ForceVir-ZZ" };
static const char* pres_nm[] = { "Pres-XX", "Pres-XY", "Pres-XZ", "Pres-YX", "Pres-YY",
"Pres-YZ", "Pres-ZX", "Pres-ZY", "Pres-ZZ" };
static const char* surft_nm[] = { "#Surf*SurfTen" };
char** gnm;
char buf[256];
const char* bufi;
- int i, j, ni, nj, n, k, kk, ncon, nset;
+ int i, j, ni, nj, n, ncon, nset;
bool bBHAM, b14;
if (EI_DYNAMICS(inputrec.eI))
ncon = gmx_mtop_ftype_count(mtop, F_CONSTR);
nset = gmx_mtop_ftype_count(mtop, F_SETTLE);
bool bConstr = (ncon > 0 || nset > 0) && !isRerun;
- bConstrVir_ = false;
nCrmsd_ = 0;
if (bConstr)
{
{
nCrmsd_ = 1;
}
- bConstrVir_ = (getenv("GMX_CONSTRAINTVIR") != nullptr);
}
else
{
}
/* Energy monitoring */
- for (i = 0; i < egNR; i++)
+ for (auto& term : bEInd_)
{
- bEInd_[i] = false;
+ term = false;
}
// Setting true only to those energy terms, that have active interactions and
bEner_[F_LJ] = !bBHAM;
bEner_[F_BHAM] = bBHAM;
- bEner_[F_EQM] = inputrec.bQMMM;
bEner_[F_RF_EXCL] = (EEL_RF(inputrec.coulombtype) && inputrec.cutoff_scheme == CutoffScheme::Group);
bEner_[F_COUL_RECIP] = EEL_FULL(inputrec.coulombtype);
bEner_[F_LJ_RECIP] = EVDW_PME(inputrec.vdwtype);
bEner_[F_ORIRESDEV] = (gmx_mtop_ftype_count(mtop, F_ORIRES) > 0);
bEner_[F_COM_PULL] = ((inputrec.bPull && pull_have_potential(*pull_work)) || inputrec.bRot);
- MdModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
- mdModulesNotifier.simulationSetupNotifications_.notify(&mdModulesAddOutputToDensityFittingFieldRequest);
+ // Check MDModules for any energy output
+ MDModulesEnergyOutputToDensityFittingRequestChecker mdModulesAddOutputToDensityFittingFieldRequest;
+ mdModulesNotifiers.simulationSetupNotifier_.notify(&mdModulesAddOutputToDensityFittingFieldRequest);
bEner_[F_DENSITYFITTING] = mdModulesAddOutputToDensityFittingFieldRequest.energyOutputToDensityFitting_;
+ MDModulesEnergyOutputToQMMMRequestChecker mdModulesAddOutputToQMMMFieldRequest;
+ mdModulesNotifiers.simulationSetupNotifier_.notify(&mdModulesAddOutputToQMMMFieldRequest);
+
+ bEner_[F_EQM] = mdModulesAddOutputToQMMMFieldRequest.energyOutputToQMMM_;
// Counting the energy terms that will be printed and saving their names
f_nre_ = 0;
ienthalpy_ = get_ebin_space(ebin_, 1, enthalpy_nm, unit_energy);
}
}
- if (bConstrVir_)
- {
- isvir_ = get_ebin_space(ebin_, asize(sv_nm), sv_nm, unit_energy);
- ifvir_ = get_ebin_space(ebin_, asize(fv_nm), fv_nm, unit_energy);
- }
if (bPres_)
{
ivir_ = get_ebin_space(ebin_, asize(vir_nm), vir_nm, unit_energy);
}
/* Energy monitoring */
- for (i = 0; i < egNR; i++)
+ for (auto& term : bEInd_)
{
- bEInd_[i] = false;
+ term = false;
}
- bEInd_[egCOULSR] = true;
- bEInd_[egLJSR] = true;
+ bEInd_[NonBondedEnergyTerms::CoulombSR] = true;
+ bEInd_[NonBondedEnergyTerms::LJSR] = true;
if (bBHAM)
{
- bEInd_[egLJSR] = false;
- bEInd_[egBHAMSR] = true;
+ bEInd_[NonBondedEnergyTerms::LJSR] = false;
+ bEInd_[NonBondedEnergyTerms::BuckinghamSR] = true;
}
if (b14)
{
- bEInd_[egLJ14] = true;
- bEInd_[egCOUL14] = true;
+ bEInd_[NonBondedEnergyTerms::LJ14] = true;
+ bEInd_[NonBondedEnergyTerms::Coulomb14] = true;
}
nEc_ = 0;
- for (i = 0; (i < egNR); i++)
+ for (auto term : bEInd_)
{
- if (bEInd_[i])
+ if (term)
{
nEc_++;
}
nEg_ = n;
nE_ = (n * (n + 1)) / 2;
- snew(igrp_, nE_);
+ igrp_.resize(nE_);
if (nE_ > 1)
{
n = 0;
snew(gnm, nEc_);
- for (k = 0; (k < nEc_); k++)
+ for (int k = 0; (k < nEc_); k++)
{
snew(gnm[k], STRLEN);
}
ni = groups->groups[SimulationAtomGroupType::EnergyOutput][i];
for (j = i; (j < gmx::ssize(groups->groups[SimulationAtomGroupType::EnergyOutput])); j++)
{
- nj = groups->groups[SimulationAtomGroupType::EnergyOutput][j];
- for (k = kk = 0; (k < egNR); k++)
+ nj = groups->groups[SimulationAtomGroupType::EnergyOutput][j];
+ int k = 0;
+ for (auto key : keysOf(bEInd_))
{
- if (bEInd_[k])
+ if (bEInd_[key])
{
- sprintf(gnm[kk],
+ sprintf(gnm[k],
"%s:%s-%s",
- egrp_nm[k],
+ enumValueToString(key),
*(groups->groupNames[ni]),
*(groups->groupNames[nj]));
- kk++;
+ k++;
}
}
igrp_[n] = get_ebin_space(ebin_, nEc_, gnm, unit_energy);
n++;
}
}
- for (k = 0; (k < nEc_); k++)
+ for (int k = 0; (k < nEc_); k++)
{
sfree(gnm[k]);
}
mdeb_n_ = 0;
}
- snew(tmp_r_, mde_n_);
+ tmp_r_.resize(mde_n_);
// TODO redo the group name memory management to make it more clear
char** grpnms;
snew(grpnms, std::max(mde_n_, mdeb_n_)); // Just in case mdeb_n_ > mde_n_
/* Currently dh histograms are only written with dynamics */
if (EI_DYNAMICS(inputrec.eI))
{
- snew(dhc_, 1);
-
- mde_delta_h_coll_init(dhc_, inputrec);
+ dhc_ = std::make_unique<t_mde_delta_h_coll>(inputrec);
}
fp_dhdl_ = nullptr;
- snew(dE_, inputrec.fepvals->n_lambda);
+ dE_.resize(inputrec.fepvals->n_lambda);
}
else
{
fp_dhdl_ = fp_dhdl;
- snew(dE_, inputrec.fepvals->n_lambda);
+ dE_.resize(inputrec.fepvals->n_lambda);
}
if (inputrec.bSimTemp)
{
- int i;
- snew(temperatures_, inputrec.fepvals->n_lambda);
- numTemperatures_ = inputrec.fepvals->n_lambda;
- for (i = 0; i < inputrec.fepvals->n_lambda; i++)
- {
- temperatures_[i] = inputrec.simtempvals->temperatures[i];
- }
- }
- else
- {
- numTemperatures_ = 0;
+ temperatures_ = inputrec.simtempvals->temperatures;
}
if (EI_MD(inputrec.eI) && !simulationsShareState)
EnergyOutput::~EnergyOutput()
{
- sfree(igrp_);
- sfree(tmp_r_);
- sfree(tmp_v_);
done_ebin(ebin_);
- done_mde_delta_h_coll(dhc_);
- sfree(dE_);
- if (numTemperatures_ > 0)
- {
- sfree(temperatures_);
- }
}
} // namespace gmx
FILE* fp;
const char *dhdl = "dH/d\\lambda", *deltag = "\\DeltaH", *lambda = "\\lambda",
*lambdastate = "\\lambda state";
- int i, nsets, nsets_de, nsetsbegin;
- int n_lambda_terms = 0;
- t_lambda* fep = ir->fepvals.get(); /* for simplicity */
- t_expanded* expand = ir->expandedvals.get();
- char lambda_vec_str[STRLEN], lambda_name_str[STRLEN];
+ int i, nsets, nsets_de, nsetsbegin;
+ int n_lambda_terms = 0;
+ t_lambda* fep = ir->fepvals.get(); /* for simplicity */
+ char lambda_vec_str[STRLEN], lambda_name_str[STRLEN];
int nsets_dhdl = 0;
int s = 0;
buf = gmx::formatString("T = %g (K) ", ir->opts.ref_t[0]);
}
if ((ir->efep != FreeEnergyPerturbationType::SlowGrowth)
- && (ir->efep != FreeEnergyPerturbationType::Expanded))
+ && (ir->efep != FreeEnergyPerturbationType::Expanded)
+ && !(ir->bDoAwh && awhHasFepLambdaDimension(*ir->awhParams)))
{
if ((fep->init_lambda >= 0) && (n_lambda_terms == 1))
{
nsets = nsets_dhdl + nsets_de; /* dhdl + fep differences */
- if (fep->n_lambda > 0 && (expand->elmcmove > LambdaMoveCalculation::No))
+ if (haveFepLambdaMoves(*ir))
{
nsets += 1; /*add fep state for expanded ensemble */
}
}
std::vector<std::string> setname(nsetsextend);
- if (expand->elmcmove > LambdaMoveCalculation::No)
+ if (haveFepLambdaMoves(*ir))
{
/* state for the fep_vals, if we have alchemical sampling */
setname[s++] = "Thermodynamic state";
* from this xvg legend.
*/
- if (expand->elmcmove > LambdaMoveCalculation::No)
+ if (haveFepLambdaMoves(*ir))
{
nsetsbegin = 1; /* for including the expanded ensemble */
}
real tmass,
const gmx_enerdata_t* enerd,
const t_lambda* fep,
- const t_expanded* expand,
const matrix box,
PTCouplingArrays ptCouplingArrays,
int fep_state,
- const tensor svir,
- const tensor fvir,
const tensor vir,
const tensor pres,
const gmx_ekindata_t* ekind,
int j, k, kk, n, gid;
real crmsd[2], tmp6[6];
real bs[tricl_boxs_nm.size()], vol, dens, enthalpy;
- real eee[egNR];
+ real eee[static_cast<int>(NonBondedEnergyTerms::Count)];
gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, double> store_dhdl;
real store_energy = 0;
real tmp;
nboxs = boxs_nm.size();
}
vol = box[XX][XX] * box[YY][YY] * box[ZZ][ZZ];
- dens = (tmass * AMU) / (vol * NANO * NANO * NANO);
+ dens = (tmass * gmx::c_amu) / (vol * gmx::c_nano * gmx::c_nano * gmx::c_nano);
add_ebin(ebin_, ib_, nboxs, bs, bSum);
add_ebin(ebin_, ivol_, 1, &vol, bSum);
add_ebin(ebin_, idens_, 1, &dens, bSum);
{
/* This is pV (in kJ/mol). The pressure is the reference pressure,
not the instantaneous pressure */
- pv = vol * ref_p_ / PRESFAC;
+ pv = vol * ref_p_ / gmx::c_presfac;
add_ebin(ebin_, ipv_, 1, &pv, bSum);
enthalpy = pv + enerd->term[F_ETOT];
add_ebin(ebin_, ienthalpy_, 1, &enthalpy, bSum);
}
}
- if (bConstrVir_)
- {
- add_ebin(ebin_, isvir_, 9, svir[0], bSum);
- add_ebin(ebin_, ifvir_, 9, fvir[0], bSum);
- }
if (bPres_)
{
add_ebin(ebin_, ivir_, 9, vir[0], bSum);
if (ekind && ekind->cosacc.cos_accel != 0)
{
vol = box[XX][XX] * box[YY][YY] * box[ZZ][ZZ];
- dens = (tmass * AMU) / (vol * NANO * NANO * NANO);
+ dens = (tmass * gmx::c_amu) / (vol * gmx::c_nano * gmx::c_nano * gmx::c_nano);
add_ebin(ebin_, ivcos_, 1, &(ekind->cosacc.vcos), bSum);
/* 1/viscosity, unit 1/(kg m^-1 s^-1) */
tmp = 1
- / (ekind->cosacc.cos_accel / (ekind->cosacc.vcos * PICO) * dens
- * gmx::square(box[ZZ][ZZ] * NANO / (2 * M_PI)));
+ / (ekind->cosacc.cos_accel / (ekind->cosacc.vcos * gmx::c_pico) * dens
+ * gmx::square(box[ZZ][ZZ] * gmx::c_nano / (2 * M_PI)));
add_ebin(ebin_, ivisc_, 1, &tmp, bSum);
}
if (nE_ > 1)
for (j = i; (j < nEg_); j++)
{
gid = GID(i, j, nEg_);
- for (k = kk = 0; (k < egNR); k++)
+ for (k = kk = 0; (k < static_cast<int>(NonBondedEnergyTerms::Count)); k++)
{
if (bEInd_[k])
{
- eee[kk++] = enerd->grpp.ener[k][gid];
+ eee[kk++] = enerd->grpp.energyGroupPairTerms[k][gid];
}
}
add_ebin(ebin_, igrp_[n], nEc_, eee, bSum);
{
tmp_r_[i] = ekind->tcstat[i].T;
}
- add_ebin(ebin_, itemp_, nTC_, tmp_r_, bSum);
+ add_ebin(ebin_, itemp_, nTC_, tmp_r_.data(), bSum);
if (etc_ == TemperatureCoupling::NoseHoover)
{
tmp_r_[2 * k + 1] = ptCouplingArrays.nosehoover_vxi[k];
}
}
- add_ebin(ebin_, itc_, mde_n_, tmp_r_, bSum);
+ add_ebin(ebin_, itc_, mde_n_, tmp_r_.data(), bSum);
if (bMTTK_)
{
tmp_r_[2 * k + 1] = ptCouplingArrays.nhpres_vxi[k];
}
}
- add_ebin(ebin_, itcb_, mdeb_n_, tmp_r_, bSum);
+ add_ebin(ebin_, itcb_, mdeb_n_, tmp_r_.data(), bSum);
}
}
else
tmp_r_[2 * i] = ptCouplingArrays.nosehoover_xi[i];
tmp_r_[2 * i + 1] = ptCouplingArrays.nosehoover_vxi[i];
}
- add_ebin(ebin_, itc_, mde_n_, tmp_r_, bSum);
+ add_ebin(ebin_, itc_, mde_n_, tmp_r_.data(), bSum);
}
}
}
{
tmp_r_[i] = ekind->tcstat[i].lambda;
}
- add_ebin(ebin_, itc_, nTC_, tmp_r_, bSum);
+ add_ebin(ebin_, itc_, nTC_, tmp_r_.data(), bSum);
}
}
{
/* zero for simulated tempering */
dE_[i] = foreignTerms.deltaH(i);
- if (numTemperatures_ > 0)
+ if (!temperatures_.empty())
{
- GMX_RELEASE_ASSERT(numTemperatures_ > fep_state,
+ GMX_RELEASE_ASSERT(gmx::ssize(temperatures_) > fep_state,
"Number of lambdas in state is bigger then in input record");
GMX_RELEASE_ASSERT(
- numTemperatures_ >= foreignTerms.numLambdas(),
+ gmx::ssize(temperatures_) >= foreignTerms.numLambdas(),
"Number of lambdas in energy data is bigger then in input record");
/* MRS: is this right, given the way we have defined the exchange probabilities? */
/* is this even useful to have at all? */
/* the current free energy state */
/* print the current state if we are doing expanded ensemble */
- if (expand->elmcmove > LambdaMoveCalculation::No)
+ if (haveFepLambdaMoves_)
{
fprintf(fp_dhdl_, " %4d", fep_state);
}
}
store_energy = enerd->term[F_ETOT];
/* store_dh is dE */
- mde_delta_h_coll_add_dh(
- dhc_, static_cast<double>(fep_state), store_energy, pv, store_dhdl, dE_ + fep->lambda_start_n, time);
+ mde_delta_h_coll_add_dh(dhc_.get(),
+ static_cast<double>(fep_state),
+ store_energy,
+ pv,
+ store_dhdl,
+ dE_.data() + fep->lambda_start_n,
+ time);
}
}
nr[i] = 0;
}
- if (bOR && fcd->orires->nr > 0)
+ if (bOR && fcd->orires)
{
t_oriresdata& orires = *fcd->orires;
diagonalize_orires_tensors(&orires);
- nr[enxOR] = orires.nr;
- block[enxOR] = orires.otav;
+ nr[enxOR] = orires.numRestraints;
+ block[enxOR] = orires.orientationsTimeAndEnsembleAv.data();
id[enxOR] = enxOR;
- nr[enxORI] = (orires.oinsl != orires.otav) ? orires.nr : 0;
- block[enxORI] = orires.oinsl;
+ nr[enxORI] = (orires.orientations.data() != orires.orientationsTimeAndEnsembleAv.data())
+ ? orires.numRestraints
+ : 0;
+ block[enxORI] = orires.orientations.data();
id[enxORI] = enxORI;
- nr[enxORT] = orires.nex * 12;
- block[enxORT] = orires.eig;
+ nr[enxORT] = ssize(orires.eigenOutput);
+ block[enxORT] = orires.eigenOutput.data();
id[enxORT] = enxORT;
}
fr.block[b].id = id[b];
fr.block[b].sub[0].nr = nr[b];
#if !GMX_DOUBLE
- fr.block[b].sub[0].type = xdr_datatype_float;
+ fr.block[b].sub[0].type = XdrDataType::Float;
fr.block[b].sub[0].fval = block[b];
#else
- fr.block[b].sub[0].type = xdr_datatype_double;
+ fr.block[b].sub[0].type = XdrDataType::Double;
fr.block[b].sub[0].dval = block[b];
#endif
}
fr.block[db].sub[0].nr = ndisre;
fr.block[db].sub[1].nr = ndisre;
#if !GMX_DOUBLE
- fr.block[db].sub[0].type = xdr_datatype_float;
- fr.block[db].sub[1].type = xdr_datatype_float;
+ fr.block[db].sub[0].type = XdrDataType::Float;
+ fr.block[db].sub[1].type = XdrDataType::Float;
fr.block[db].sub[0].fval = disres.rt;
fr.block[db].sub[1].fval = disres.rm3tav;
#else
- fr.block[db].sub[0].type = xdr_datatype_double;
- fr.block[db].sub[1].type = xdr_datatype_double;
+ fr.block[db].sub[0].type = XdrDataType::Double;
+ fr.block[db].sub[1].type = XdrDataType::Double;
fr.block[db].sub[0].dval = disres.rt;
fr.block[db].sub[1].dval = disres.rm3tav;
#endif
/* Free energy perturbation blocks */
if (dhc_)
{
- mde_delta_h_coll_handle_block(dhc_, &fr, fr.nblock);
+ mde_delta_h_coll_handle_block(dhc_.get(), &fr, fr.nblock);
}
/* we can now free & reset the data in the blocks */
if (dhc_)
{
- mde_delta_h_coll_reset(dhc_);
+ mde_delta_h_coll_reset(dhc_.get());
}
/* AWH bias blocks. */
free_enxframe(&fr);
if (log)
{
- if (bOR && fcd->orires->nr > 0)
+ if (bOR && fcd->orires)
{
- print_orires_log(log, fcd->orires);
+ print_orires_log(log, fcd->orires.get());
}
fprintf(log, " Energies (%s)\n", unit_energy);
pr_ebin(log, ebin_, ib_, bTricl_ ? tricl_boxs_nm.size() : boxs_nm.size(), 5, eprAVER, true);
fprintf(log, "\n");
}
- if (bConstrVir_)
- {
- fprintf(log, " Constraint Virial (%s)\n", unit_energy);
- pr_ebin(log, ebin_, isvir_, 9, 3, eprAVER, false);
- fprintf(log, "\n");
- fprintf(log, " Force Virial (%s)\n", unit_energy);
- pr_ebin(log, ebin_, ifvir_, 9, 3, eprAVER, false);
- fprintf(log, "\n");
- }
if (bPres_)
{
fprintf(log, " Total Virial (%s)\n", unit_energy);
{
int padding = 8 - strlen(unit_energy);
fprintf(log, "%*sEpot (%s) ", padding, "", unit_energy);
- for (int i = 0; (i < egNR); i++)
+ for (auto key : keysOf(bEInd_))
{
- if (bEInd_[i])
+ if (bEInd_[key])
{
- fprintf(log, "%12s ", egrp_nm[i]);
+ fprintf(log, "%12s ", enumValueToString(key));
}
}
fprintf(log, "\n");
}
if (dhc_)
{
- mde_delta_h_coll_update_energyhistory(dhc_, enerhist);
+ mde_delta_h_coll_update_energyhistory(dhc_.get(), enerhist);
}
}
}
if (dhc_)
{
- mde_delta_h_coll_restore_energyhistory(dhc_, enerhist.deltaHForeignLambdas.get());
+ mde_delta_h_coll_restore_energyhistory(dhc_.get(), enerhist.deltaHForeignLambdas.get());
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff