/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "gromacs/mdlib/energyoutput.h"
-#include "config.h"
-
#include <cstdio>
-#include <cstdlib>
#include <gtest/gtest.h>
#include "gromacs/mdlib/ebin.h"
#include "gromacs/mdlib/makeconstraints.h"
+#include "gromacs/mdrunutility/handlerestart.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/fcdata.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/mdmodulesnotifiers.h"
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/textreader.h"
#include "gromacs/utility/unique_cptr.h"
#include "testutils/refdata.h"
+#include "testutils/setenv.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"
{
//! Wraps fclose to discard the return value to use it as a deleter with gmx::unique_cptr.
-void fcloseWrapper(FILE *fp)
+void fcloseWrapper(FILE* fp)
{
fclose(fp);
}
*/
struct EnergyOutputTestParameters
{
- //! If output should be initialized as a rerun.
- bool isRerun;
//! Thermostat (enum)
- int temperatureCouplingScheme;
+ TemperatureCoupling temperatureCouplingScheme;
//! Barostat (enum)
- int pressureCouplingScheme;
+ PressureCoupling pressureCouplingScheme;
//! Integrator
- int integrator;
+ IntegrationAlgorithm integrator;
+ //! Number of saved energy frames (to test averages output).
+ int numFrames;
+ //! If output should be initialized as a rerun.
+ bool isRerun;
//! Is box triclinic (off-diagonal elements will be printed).
bool isBoxTriclinic;
- //! Number of saved energy frames (to test averages output).
- int numFrames;
};
/*! \brief Sets of parameters on which to run the tests.
*
- * Only several combinations of the parameters are used. Using all possible combinations will require ~10 MB of
- * test data and ~2 sec to run the tests.
+ * Only several combinations of the parameters are used. Using all possible combinations will
+ * require ~10 MB of test data and ~2 sec to run the tests.
*/
-const EnergyOutputTestParameters parametersSets[] = {{false, etcNO, epcNO, eiMD, false, 1},
- {true, etcNO, epcNO, eiMD, false, 1},
- {false, etcNO, epcNO, eiMD, true, 1},
- {false, etcNO, epcNO, eiMD, false, 0},
- {false, etcNO, epcNO, eiMD, false, 10},
- {false, etcVRESCALE, epcNO, eiMD, false, 1},
- {false, etcNOSEHOOVER, epcNO, eiMD, false, 1},
- {false, etcNO, epcPARRINELLORAHMAN, eiMD, false, 1},
- {false, etcNO, epcMTTK, eiMD, false, 1},
- {false, etcNO, epcNO, eiVV, false, 1},
- {false, etcNO, epcMTTK, eiVV, false, 1}};
+const EnergyOutputTestParameters parametersSets[] = {
+ { TemperatureCoupling::No, PressureCoupling::No, IntegrationAlgorithm::MD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::No, IntegrationAlgorithm::MD, 1, true, false },
+ { TemperatureCoupling::No, PressureCoupling::No, IntegrationAlgorithm::MD, 1, false, true },
+ { TemperatureCoupling::No, PressureCoupling::No, IntegrationAlgorithm::MD, 0, false, false },
+ { TemperatureCoupling::No, PressureCoupling::No, IntegrationAlgorithm::MD, 10, false, false },
+ { TemperatureCoupling::VRescale, PressureCoupling::No, IntegrationAlgorithm::MD, 1, false, false },
+ { TemperatureCoupling::NoseHoover, PressureCoupling::No, IntegrationAlgorithm::MD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::ParrinelloRahman, IntegrationAlgorithm::MD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::Mttk, IntegrationAlgorithm::MD, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::No, IntegrationAlgorithm::VV, 1, false, false },
+ { TemperatureCoupling::No, PressureCoupling::Mttk, IntegrationAlgorithm::VV, 1, false, false }
+};
/*! \brief Test fixture to test energy output.
*
*/
class EnergyOutputTest : public ::testing::TestWithParam<EnergyOutputTestParameters>
{
- public:
- //! File manager
- TestFileManager fileManager_;
- //! Energy (.edr) file
- ener_file_t energyFile_;
- //! Input data
- t_inputrec inputrec_;
- //! Topology
- gmx_mtop_t mtop_;
- //! MD atoms
- t_mdatoms mdatoms_;
- //! Simulation time
- double time_;
- //! Total mass
- real tmass_;
- //! Potential energy data
- std::unique_ptr<gmx_enerdata_t> enerdata_;
- //! Kinetic energy data (for temperatures output)
- gmx_ekindata_t ekindata_;
- //! System state
- t_state state_;
- //! PBC box
- matrix box_;
- //! Virial from constraints
- tensor constraintsVirial_;
- //! Virial from force computation
- tensor forceVirial_;
- //! Total virial
- tensor totalVirial_;
- //! Pressure
- tensor pressure_;
- //! Names for the groups.
- std::vector<std::string> groupNameStrings_ = { "Protein", "Water", "Lipid" };
- //! Names for the groups as C strings.
- std::vector < std::vector < char>> groupNameCStrings_;
- //! Handles to the names as C strings in the way needed for SimulationGroups.
- std::vector<char *> groupNameHandles_;
- //! Total dipole momentum
- rvec muTotal_;
- //! Distance and orientation restraints data
- t_fcdata fcd_;
- //! Communication record
- t_commrec cr_;
- //! Constraints object (for constraints RMSD output in case of LINCS)
- std::unique_ptr<Constraints> constraints_;
- //! Temporary output filename
- std::string logFilename_;
- //! Temporary energy output filename
- std::string edrFilename_;
- //! Pointer to a temporary output file
- FILE *log_;
- //! Log file wrapper
- unique_cptr<FILE, fcloseWrapper> logFileGuard_;
- //! Reference data
- TestReferenceData refData_;
- //! Checker for reference data
- TestReferenceChecker checker_;
-
- EnergyOutputTest() :
- logFilename_(fileManager_.getTemporaryFilePath(".log")),
- edrFilename_(fileManager_.getTemporaryFilePath(".edr")),
- log_(std::fopen(logFilename_.c_str(), "w")),
- logFileGuard_(log_),
- checker_(refData_.rootChecker())
+ int numTempCouplingGroups_ = 3;
+ real cosAccel_ = 1.0;
+
+public:
+ //! File manager
+ TestFileManager fileManager_;
+ //! Energy (.edr) file
+ ener_file_t energyFile_;
+ //! Input data
+ t_inputrec inputrec_;
+ //! Topology
+ gmx_mtop_t mtop_;
+ //! Simulation time
+ double time_;
+ //! Total mass
+ real tmass_;
+ //! Potential energy data
+ std::unique_ptr<gmx_enerdata_t> enerdata_;
+ //! Kinetic energy data (for temperatures output)
+ gmx_ekindata_t ekindata_;
+ //! System state
+ t_state state_;
+ //! PBC box
+ matrix box_;
+ //! Total virial
+ tensor totalVirial_;
+ //! Pressure
+ tensor pressure_;
+ //! Names for the groups.
+ std::vector<std::string> groupNameStrings_ = { "Protein", "Water", "Lipid" };
+ //! Names for the groups as C strings.
+ std::vector<std::vector<char>> groupNameCStrings_;
+ //! Handles to the names as C strings in the way needed for SimulationGroups.
+ std::vector<char*> groupNameHandles_;
+ //! Total dipole momentum
+ rvec muTotal_;
+ //! Communication record
+ t_commrec cr_;
+ //! Constraints object (for constraints RMSD output in case of LINCS)
+ std::unique_ptr<Constraints> constraints_;
+ //! Temporary output filename
+ std::string logFilename_;
+ //! Temporary energy output filename
+ std::string edrFilename_;
+ //! Pointer to a temporary output file
+ FILE* log_;
+ //! Log file wrapper
+ unique_cptr<FILE, fcloseWrapper> logFileGuard_;
+ //! Reference data
+ TestReferenceData refData_;
+ //! Checker for reference data
+ TestReferenceChecker checker_;
+
+ EnergyOutputTest() :
+ ekindata_(numTempCouplingGroups_, cosAccel_, 1),
+ logFilename_(fileManager_.getTemporaryFilePath(".log")),
+ edrFilename_(fileManager_.getTemporaryFilePath(".edr")),
+ log_(std::fopen(logFilename_.c_str(), "w")),
+ logFileGuard_(log_),
+ checker_(refData_.rootChecker())
+ {
+ // Input record
+ inputrec_.delta_t = 0.001;
+
+ // F_RF_EXCL will not be tested - group scheme is not supported any more
+ inputrec_.cutoff_scheme = CutoffScheme::Verlet;
+ // F_COUL_RECIP
+ inputrec_.coulombtype = CoulombInteractionType::Pme;
+ // F_LJ_RECIP
+ inputrec_.vdwtype = VanDerWaalsType::Pme;
+
+ // F_DVDL_COUL, F_DVDL_VDW, F_DVDL_BONDED, F_DVDL_RESTRAINT, F_DKDL and F_DVDL
+ inputrec_.efep = FreeEnergyPerturbationType::Yes;
+ inputrec_.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Coul] = true;
+ inputrec_.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Vdw] = true;
+ inputrec_.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Bonded] = true;
+ inputrec_.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Restraint] = true;
+ inputrec_.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Mass] = true;
+ inputrec_.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Coul] = true;
+ inputrec_.fepvals->separate_dvdl[FreeEnergyPerturbationCouplingType::Fep] = true;
+
+ // F_DISPCORR and F_PDISPCORR
+ inputrec_.eDispCorr = DispersionCorrectionType::Ener;
+ inputrec_.bRot = true;
+
+ // F_ECONSERVED
+ inputrec_.ref_p[YY][XX] = 0.0;
+ inputrec_.ref_p[ZZ][XX] = 0.0;
+ inputrec_.ref_p[ZZ][YY] = 0.0;
+
+ // Dipole (mu)
+ inputrec_.ewald_geometry = EwaldGeometry::ThreeDC;
+
+ // To print constrain RMSD, constraints algorithm should be set to LINCS.
+ inputrec_.eConstrAlg = ConstraintAlgorithm::Lincs;
+
+ mtop_.bIntermolecularInteractions = false;
+
+ // Constructing molecular topology
+ gmx_moltype_t molType;
+
+ molType.atoms.nr = 2;
+
+ // F_CONSTR
+ // This must be initialized so that Constraints object can be created below.
+ InteractionList interactionListConstr;
+ interactionListConstr.iatoms.resize(NRAL(F_CONSTR) + 1);
+ interactionListConstr.iatoms[0] = 0;
+ interactionListConstr.iatoms[1] = 0;
+ interactionListConstr.iatoms[2] = 1;
+ molType.ilist.at(F_CONSTR) = interactionListConstr;
+
+ InteractionList interactionListEmpty;
+ interactionListEmpty.iatoms.resize(0);
+ molType.ilist.at(F_CONSTRNC) = interactionListEmpty;
+ molType.ilist.at(F_SETTLE) = interactionListEmpty;
+
+ // F_LJ14 and F_COUL14
+ InteractionList interactionListLJ14;
+ interactionListLJ14.iatoms.resize(NRAL(F_LJ14) + 1);
+ molType.ilist.at(F_LJ14) = interactionListLJ14;
+
+ // F_LJC14_Q
+ InteractionList interactionListLJC14Q;
+ interactionListLJC14Q.iatoms.resize(NRAL(F_LJC14_Q) + 1);
+ molType.ilist.at(F_LJC14_Q) = interactionListLJC14Q;
+
+ // TODO Do proper initialization for distance and orientation
+ // restraints and remove comments to enable their output
+ // F_DISRES
+ // InteractionList interactionListDISRES;
+ // interactionListDISRES.iatoms.resize(NRAL(F_DISRES) + 1);
+ // molType.ilist.at(F_DISRES) = interactionListDISRES;
+ //
+ // F_ORIRES
+ // InteractionList interactionListORIRES;
+ // interactionListORIRES.iatoms.resize(NRAL(F_ORIRES) + 1);
+ // molType.ilist.at(F_ORIRES) = interactionListORIRES;
+
+ mtop_.moltype.push_back(molType);
+
+ gmx_molblock_t molBlock;
+ molBlock.type = 0;
+ molBlock.nmol = 1;
+ mtop_.molblock.push_back(molBlock);
+
+ // This is to keep constraints initialization happy
+ mtop_.natoms = 2;
+ mtop_.ffparams.iparams.resize(F_NRE);
+ mtop_.ffparams.functype.resize(F_NRE);
+ mtop_.ffparams.iparams.at(F_CONSTR).constr.dA = 1.0;
+ mtop_.ffparams.iparams.at(F_CONSTR).constr.dB = 1.0;
+ mtop_.ffparams.iparams.at(F_CONSTRNC).constr.dA = 1.0;
+ mtop_.ffparams.iparams.at(F_CONSTRNC).constr.dB = 1.0;
+
+ // Groups for energy output, temperature coupling and acceleration
+ for (const auto& string : groupNameStrings_)
{
- // Input record
- inputrec_.delta_t = 0.001;
-
- // F_EQM
- inputrec_.bQMMM = true;
- // F_RF_EXCL will not be tested - group scheme is not supported any more
- inputrec_.cutoff_scheme = ecutsVERLET;
- // F_COUL_RECIP
- inputrec_.coulombtype = eelPME;
- // F_LJ_RECIP
- inputrec_.vdwtype = evdwPME;
-
- // F_DVDL_COUL, F_DVDL_VDW, F_DVDL_BONDED, F_DVDL_RESTRAINT, F_DKDL and F_DVDL
- inputrec_.efep = efepYES;
- inputrec_.fepvals->separate_dvdl[efptCOUL] = true;
- inputrec_.fepvals->separate_dvdl[efptVDW] = true;
- inputrec_.fepvals->separate_dvdl[efptBONDED] = true;
- inputrec_.fepvals->separate_dvdl[efptRESTRAINT] = true;
- inputrec_.fepvals->separate_dvdl[efptMASS] = true;
- inputrec_.fepvals->separate_dvdl[efptCOUL] = true;
- inputrec_.fepvals->separate_dvdl[efptFEP] = true;
-
- // F_DISPCORR and F_PDISPCORR
- inputrec_.eDispCorr = edispcEner;
- inputrec_.bRot = true;
-
- // F_ECONSERVED
- inputrec_.ref_p[YY][XX] = 0.0;
- inputrec_.ref_p[ZZ][XX] = 0.0;
- inputrec_.ref_p[ZZ][YY] = 0.0;
-
- // Dipole (mu)
- inputrec_.ewald_geometry = eewg3DC;
-
- // GMX_CONSTRAINTVIR environment variable should also be
- // set to print constraints and force virials separately.
- //
- // TODO extract a helper function if we ever need to do
- // this kind of thing again.
-#if GMX_NATIVE_WINDOWS
- _putenv_s("GMX_CONSTRAINTVIR", "true");
-#else
- setenv("GMX_CONSTRAINTVIR", "true", 1);
-#endif
- // To print constrain RMSD, constraints algorithm should be set to LINCS.
- inputrec_.eConstrAlg = econtLINCS;
-
- mtop_.bIntermolecularInteractions = false;
-
- // Constructing molecular topology
- gmx_moltype_t molType;
-
- molType.atoms.nr = 2;
-
- // F_CONSTR
- // This must be initialized so that Constraints object can be created below.
- InteractionList interactionListConstr;
- interactionListConstr.iatoms.resize(NRAL(F_CONSTR) + 1);
- interactionListConstr.iatoms[0] = 0;
- interactionListConstr.iatoms[1] = 0;
- interactionListConstr.iatoms[2] = 1;
- molType.ilist.at(F_CONSTR) = interactionListConstr;
-
- InteractionList interactionListEmpty;
- interactionListEmpty.iatoms.resize(0);
- molType.ilist.at(F_CONSTRNC) = interactionListEmpty;
- molType.ilist.at(F_SETTLE) = interactionListEmpty;
-
- // F_LJ14 and F_COUL14
- InteractionList interactionListLJ14;
- interactionListLJ14.iatoms.resize(NRAL(F_LJ14) + 1);
- molType.ilist.at(F_LJ14) = interactionListLJ14;
-
- // F_LJC14_Q
- InteractionList interactionListLJC14Q;
- interactionListLJC14Q.iatoms.resize(NRAL(F_LJC14_Q) + 1);
- molType.ilist.at(F_LJC14_Q) = interactionListLJC14Q;
-
- // TODO Do proper initialization for distance and orientation
- // restraints and remove comments to enable their output
- // F_DISRES
- //InteractionList interactionListDISRES;
- //interactionListDISRES.iatoms.resize(NRAL(F_DISRES) + 1);
- //molType.ilist.at(F_DISRES) = interactionListDISRES;
- //
- // F_ORIRES
- //InteractionList interactionListORIRES;
- //interactionListORIRES.iatoms.resize(NRAL(F_ORIRES) + 1);
- //molType.ilist.at(F_ORIRES) = interactionListORIRES;
-
- mtop_.moltype.push_back(molType);
-
- gmx_molblock_t molBlock;
- molBlock.type = 0;
- molBlock.nmol = 1;
- mtop_.molblock.push_back(molBlock);
-
- // This is to keep constraints initialization happy
- mtop_.natoms = 2;
- mtop_.ffparams.iparams.resize(F_NRE);
- mtop_.ffparams.functype.resize(F_NRE);
- mtop_.ffparams.iparams.at(F_CONSTR).constr.dA = 1.0;
- mtop_.ffparams.iparams.at(F_CONSTR).constr.dB = 1.0;
- mtop_.ffparams.iparams.at(F_CONSTRNC).constr.dA = 1.0;
- mtop_.ffparams.iparams.at(F_CONSTRNC).constr.dB = 1.0;
-
- // Groups for energy output, temperature coupling and acceleration
- for (const auto &string : groupNameStrings_)
- {
- std::vector<char> cString(string.begin(), string.end());
- // Need to add null termination
- cString.push_back('\0');
- groupNameCStrings_.emplace_back(cString);
- groupNameHandles_.emplace_back(groupNameCStrings_.back().data());
- }
- for (auto &handle : groupNameHandles_)
- {
- mtop_.groups.groupNames.emplace_back(&handle);
- }
-
- mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput].resize(3);
- mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput][0] = 0;
- mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput][1] = 1;
- mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput][2] = 2;
-
- mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].resize(3);
- mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling][0] = 0;
- mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling][1] = 1;
- mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling][2] = 2;
-
- mtop_.groups.groups[SimulationAtomGroupType::Acceleration].resize(2);
- mtop_.groups.groups[SimulationAtomGroupType::Acceleration][0] = 0;
- mtop_.groups.groups[SimulationAtomGroupType::Acceleration][1] = 2;
-
- // Nose-Hoover chains
- inputrec_.bPrintNHChains = true;
- inputrec_.opts.nhchainlength = 2;
- state_.nosehoover_xi.resize(mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].size()*inputrec_.opts.nhchainlength);
- state_.nosehoover_vxi.resize(mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].size()*inputrec_.opts.nhchainlength);
-
- // This will be needed only with MTTK barostat
- state_.nhpres_xi.resize(1*inputrec_.opts.nhchainlength);
- state_.nhpres_vxi.resize(1*inputrec_.opts.nhchainlength);
-
- // Group pairs
- enerdata_ = std::make_unique<gmx_enerdata_t>(mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput].size(), 0);
-
- // Kinetic energy and related data
- ekindata_.tcstat.resize(mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].size());
- ekindata_.grpstat.resize(mtop_.groups.groups[SimulationAtomGroupType::Acceleration].size());
-
- // This is needed so that the ebin space will be allocated
- inputrec_.cos_accel = 1.0;
- // This is to keep the destructor happy (otherwise sfree() segfaults)
- ekindata_.nthreads = 0;
- snew(ekindata_.ekin_work_alloc, 1);
- snew(ekindata_.ekin_work, 1);
- snew(ekindata_.dekindl_work, 1);
-
- // Group options for annealing output
- inputrec_.opts.ngtc = 3;
- snew(inputrec_.opts.ref_t, inputrec_.opts.ngtc);
- snew(inputrec_.opts.annealing, inputrec_.opts.ngtc);
- inputrec_.opts.annealing[0] = eannNO;
- inputrec_.opts.annealing[1] = eannSINGLE;
- inputrec_.opts.annealing[2] = eannPERIODIC;
-
- // This is to keep done_inputrec happy (otherwise sfree() segfaults)
- snew(inputrec_.opts.anneal_time, inputrec_.opts.ngtc);
- snew(inputrec_.opts.anneal_temp, inputrec_.opts.ngtc);
-
- // Communication record (for Constraints constructor)
- cr_.nnodes = 1;
- cr_.dd = nullptr;
-
- // Constraints object (to get constraints RMSD from)
- // TODO EnergyOutput should not take Constraints object
- // TODO This object will always return zero as RMSD value.
- // It is more relevant to have non-zero value for testing.
- constraints_ = makeConstraints(mtop_, inputrec_, nullptr, false, nullptr, mdatoms_, &cr_,
- nullptr, nullptr, nullptr, false);
-
- // No position/orientation restraints
- fcd_.disres.npair = 0;
- fcd_.orires.nr = 0;
-
+ std::vector<char> cString(string.begin(), string.end());
+ // Need to add null termination
+ cString.push_back('\0');
+ groupNameCStrings_.emplace_back(cString);
+ groupNameHandles_.emplace_back(groupNameCStrings_.back().data());
}
-
- /*! \brief Helper function to generate synthetic data to output
- *
- * \param[in,out] testValue Base value fr energy data.
- */
- void setStepData(double *testValue)
+ for (auto& handle : groupNameHandles_)
{
+ mtop_.groups.groupNames.emplace_back(&handle);
+ }
- time_ = (*testValue += 0.1);
- tmass_ = (*testValue += 0.1);
-
- enerdata_->term[F_LJ] = (*testValue += 0.1);
- enerdata_->term[F_COUL_SR] = (*testValue += 0.1);
- enerdata_->term[F_EPOT] = (*testValue += 0.1);
- enerdata_->term[F_EKIN] = (*testValue += 0.1);
- enerdata_->term[F_ETOT] = (*testValue += 0.1);
- enerdata_->term[F_TEMP] = (*testValue += 0.1);
- enerdata_->term[F_PRES] = (*testValue += 0.1);
-
- enerdata_->term[F_BHAM] = (*testValue += 0.1);
- enerdata_->term[F_EQM] = (*testValue += 0.1);
- enerdata_->term[F_RF_EXCL] = (*testValue += 0.1);
- enerdata_->term[F_COUL_RECIP] = (*testValue += 0.1);
- enerdata_->term[F_LJ_RECIP] = (*testValue += 0.1);
- enerdata_->term[F_LJ14] = (*testValue += 0.1);
- enerdata_->term[F_COUL14] = (*testValue += 0.1);
- enerdata_->term[F_LJC14_Q] = (*testValue += 0.1);
- enerdata_->term[F_LJC_PAIRS_NB] = (*testValue += 0.1);
-
- enerdata_->term[F_DVDL_COUL] = (*testValue += 0.1);
- enerdata_->term[F_DVDL_VDW] = (*testValue += 0.1);
- enerdata_->term[F_DVDL_BONDED] = (*testValue += 0.1);
- enerdata_->term[F_DVDL_RESTRAINT] = (*testValue += 0.1);
- enerdata_->term[F_DKDL] = (*testValue += 0.1);
- enerdata_->term[F_DVDL] = (*testValue += 0.1);
-
- enerdata_->term[F_DISPCORR] = (*testValue += 0.1);
- enerdata_->term[F_PDISPCORR] = (*testValue += 0.1);
- enerdata_->term[F_DISRESVIOL] = (*testValue += 0.1);
- enerdata_->term[F_ORIRESDEV] = (*testValue += 0.1);
- enerdata_->term[F_COM_PULL] = (*testValue += 0.1);
- enerdata_->term[F_ECONSERVED] = (*testValue += 0.1);
-
- // Group pairs
- for (int i = 0; i < enerdata_->grpp.nener; i++)
- {
- for (int k = 0; k < egNR; k++)
- {
- enerdata_->grpp.ener[k][i] = (*testValue += 0.1);
- }
- }
+ mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput].resize(numTempCouplingGroups_);
+ mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput][0] = 0;
+ mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput][1] = 1;
+ mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput][2] = 2;
+
+ mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].resize(numTempCouplingGroups_);
+ mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling][0] = 0;
+ mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling][1] = 1;
+ mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling][2] = 2;
+
+ // Nose-Hoover chains
+ inputrec_.bPrintNHChains = true;
+ inputrec_.opts.nhchainlength = 2;
+ state_.nosehoover_xi.resize(
+ mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].size()
+ * inputrec_.opts.nhchainlength);
+ state_.nosehoover_vxi.resize(
+ mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].size()
+ * inputrec_.opts.nhchainlength);
+
+ // This will be needed only with MTTK barostat
+ state_.nhpres_xi.resize(1 * inputrec_.opts.nhchainlength);
+ state_.nhpres_vxi.resize(1 * inputrec_.opts.nhchainlength);
+
+ // Group pairs
+ enerdata_ = std::make_unique<gmx_enerdata_t>(
+ mtop_.groups.groups[SimulationAtomGroupType::EnergyOutput].size(), 0);
+
+ // Kinetic energy and related data
+ ekindata_.tcstat.resize(mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling].size());
+
+ // This is needed so that the ebin space will be allocated
+ inputrec_.cos_accel = cosAccel_;
+
+ // Group options for annealing output
+ inputrec_.opts.ngtc = numTempCouplingGroups_;
+ snew(inputrec_.opts.ref_t, inputrec_.opts.ngtc);
+ snew(inputrec_.opts.annealing, inputrec_.opts.ngtc);
+ inputrec_.opts.annealing[0] = SimulatedAnnealing::No;
+ inputrec_.opts.annealing[1] = SimulatedAnnealing::Single;
+ inputrec_.opts.annealing[2] = SimulatedAnnealing::Periodic;
+
+ // This is to keep done_inputrec happy (otherwise sfree() segfaults)
+ snew(inputrec_.opts.anneal_time, inputrec_.opts.ngtc);
+ snew(inputrec_.opts.anneal_temp, inputrec_.opts.ngtc);
+
+ // Communication record (for Constraints constructor)
+ cr_.nnodes = 1;
+ cr_.dd = nullptr;
+
+ // Constraints object (to get constraints RMSD from)
+ // TODO EnergyOutput should not take Constraints object
+ // TODO This object will always return zero as RMSD value.
+ // It is more relevant to have non-zero value for testing.
+ constraints_ = makeConstraints(
+ mtop_, inputrec_, nullptr, false, nullptr, &cr_, false, nullptr, nullptr, nullptr, false, nullptr);
+ }
- // Kinetic energy and related data
- for (int i = 0; i < gmx::ssize(mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling]); i++)
- {
- ekindata_.tcstat[i].T = (*testValue += 0.1);
- ekindata_.tcstat[i].lambda = (*testValue += 0.1);
- }
- for (int i = 0; i < gmx::ssize(mtop_.groups.groups[SimulationAtomGroupType::Acceleration]); i++)
- {
- ekindata_.grpstat[i].u[XX] = (*testValue += 0.1);
- ekindata_.grpstat[i].u[YY] = (*testValue += 0.1);
- ekindata_.grpstat[i].u[ZZ] = (*testValue += 0.1);
- }
+ /*! \brief Helper function to generate synthetic data to output
+ *
+ * \param[in,out] testValue Base value fr energy data.
+ */
+ void setStepData(double* testValue)
+ {
- // This conditional is to check whether the ebin was allocated.
- // Otherwise it will print cosacc data into the first bin.
- if (inputrec_.cos_accel != 0)
+ time_ = (*testValue += 0.1);
+ tmass_ = (*testValue += 0.1);
+
+ enerdata_->term[F_LJ] = (*testValue += 0.1);
+ enerdata_->term[F_COUL_SR] = (*testValue += 0.1);
+ enerdata_->term[F_EPOT] = (*testValue += 0.1);
+ enerdata_->term[F_EKIN] = (*testValue += 0.1);
+ enerdata_->term[F_ETOT] = (*testValue += 0.1);
+ enerdata_->term[F_TEMP] = (*testValue += 0.1);
+ enerdata_->term[F_PRES] = (*testValue += 0.1);
+
+ enerdata_->term[F_BHAM] = (*testValue += 0.1);
+ enerdata_->term[F_EQM] = (*testValue += 0.1);
+ enerdata_->term[F_RF_EXCL] = (*testValue += 0.1);
+ enerdata_->term[F_COUL_RECIP] = (*testValue += 0.1);
+ enerdata_->term[F_LJ_RECIP] = (*testValue += 0.1);
+ enerdata_->term[F_LJ14] = (*testValue += 0.1);
+ enerdata_->term[F_COUL14] = (*testValue += 0.1);
+ enerdata_->term[F_LJC14_Q] = (*testValue += 0.1);
+ enerdata_->term[F_LJC_PAIRS_NB] = (*testValue += 0.1);
+
+ enerdata_->term[F_DVDL_COUL] = (*testValue += 0.1);
+ enerdata_->term[F_DVDL_VDW] = (*testValue += 0.1);
+ enerdata_->term[F_DVDL_BONDED] = (*testValue += 0.1);
+ enerdata_->term[F_DVDL_RESTRAINT] = (*testValue += 0.1);
+ enerdata_->term[F_DKDL] = (*testValue += 0.1);
+ enerdata_->term[F_DVDL] = (*testValue += 0.1);
+
+ enerdata_->term[F_DISPCORR] = (*testValue += 0.1);
+ enerdata_->term[F_PDISPCORR] = (*testValue += 0.1);
+ enerdata_->term[F_DISRESVIOL] = (*testValue += 0.1);
+ enerdata_->term[F_ORIRESDEV] = (*testValue += 0.1);
+ enerdata_->term[F_COM_PULL] = (*testValue += 0.1);
+ enerdata_->term[F_ECONSERVED] = (*testValue += 0.1);
+
+ // Group pairs
+ for (int i = 0; i < enerdata_->grpp.nener; i++)
+ {
+ for (int k = 0; k < static_cast<int>(NonBondedEnergyTerms::Count); k++)
{
- ekindata_.cosacc.cos_accel = (*testValue += 0.1);
- ekindata_.cosacc.vcos = (*testValue += 0.1);
+ enerdata_->grpp.energyGroupPairTerms[k][i] = (*testValue += 0.1);
}
+ }
- state_.box[XX][XX] = (*testValue += 0.1);
- state_.box[XX][YY] = (*testValue += 0.1);
- state_.box[XX][ZZ] = (*testValue += 0.1);
- state_.box[YY][XX] = (*testValue += 0.1);
- state_.box[YY][YY] = (*testValue += 0.1);
- state_.box[YY][ZZ] = (*testValue += 0.1);
- state_.box[ZZ][XX] = (*testValue += 0.1);
- state_.box[ZZ][YY] = (*testValue += 0.1);
- state_.box[ZZ][ZZ] = (*testValue += 0.1);
-
- box_[XX][XX] = (*testValue += 0.1);
- box_[XX][YY] = (*testValue += 0.1);
- box_[XX][ZZ] = (*testValue += 0.1);
- box_[YY][XX] = (*testValue += 0.1);
- box_[YY][YY] = (*testValue += 0.1);
- box_[YY][ZZ] = (*testValue += 0.1);
- box_[ZZ][XX] = (*testValue += 0.1);
- box_[ZZ][YY] = (*testValue += 0.1);
- box_[ZZ][ZZ] = (*testValue += 0.1);
-
- constraintsVirial_[XX][XX] = (*testValue += 0.1);
- constraintsVirial_[XX][YY] = (*testValue += 0.1);
- constraintsVirial_[XX][ZZ] = (*testValue += 0.1);
- constraintsVirial_[YY][XX] = (*testValue += 0.1);
- constraintsVirial_[YY][YY] = (*testValue += 0.1);
- constraintsVirial_[YY][ZZ] = (*testValue += 0.1);
- constraintsVirial_[ZZ][XX] = (*testValue += 0.1);
- constraintsVirial_[ZZ][YY] = (*testValue += 0.1);
- constraintsVirial_[ZZ][ZZ] = (*testValue += 0.1);
-
- forceVirial_[XX][XX] = (*testValue += 0.1);
- forceVirial_[XX][YY] = (*testValue += 0.1);
- forceVirial_[XX][ZZ] = (*testValue += 0.1);
- forceVirial_[YY][XX] = (*testValue += 0.1);
- forceVirial_[YY][YY] = (*testValue += 0.1);
- forceVirial_[YY][ZZ] = (*testValue += 0.1);
- forceVirial_[ZZ][XX] = (*testValue += 0.1);
- forceVirial_[ZZ][YY] = (*testValue += 0.1);
- forceVirial_[ZZ][ZZ] = (*testValue += 0.1);
-
- totalVirial_[XX][XX] = (*testValue += 0.1);
- totalVirial_[XX][YY] = (*testValue += 0.1);
- totalVirial_[XX][ZZ] = (*testValue += 0.1);
- totalVirial_[YY][XX] = (*testValue += 0.1);
- totalVirial_[YY][YY] = (*testValue += 0.1);
- totalVirial_[YY][ZZ] = (*testValue += 0.1);
- totalVirial_[ZZ][XX] = (*testValue += 0.1);
- totalVirial_[ZZ][YY] = (*testValue += 0.1);
- totalVirial_[ZZ][ZZ] = (*testValue += 0.1);
-
- pressure_[XX][XX] = (*testValue += 0.1);
- pressure_[XX][YY] = (*testValue += 0.1);
- pressure_[XX][ZZ] = (*testValue += 0.1);
- pressure_[YY][XX] = (*testValue += 0.1);
- pressure_[YY][YY] = (*testValue += 0.1);
- pressure_[YY][ZZ] = (*testValue += 0.1);
- pressure_[ZZ][XX] = (*testValue += 0.1);
- pressure_[ZZ][YY] = (*testValue += 0.1);
- pressure_[ZZ][ZZ] = (*testValue += 0.1);
-
- muTotal_[XX] = (*testValue += 0.1);
- muTotal_[YY] = (*testValue += 0.1);
- muTotal_[ZZ] = (*testValue += 0.1);
-
- state_.boxv[XX][XX] = (*testValue += 0.1);
- state_.boxv[XX][YY] = (*testValue += 0.1);
- state_.boxv[XX][ZZ] = (*testValue += 0.1);
- state_.boxv[YY][XX] = (*testValue += 0.1);
- state_.boxv[YY][YY] = (*testValue += 0.1);
- state_.boxv[YY][ZZ] = (*testValue += 0.1);
- state_.boxv[ZZ][XX] = (*testValue += 0.1);
- state_.boxv[ZZ][YY] = (*testValue += 0.1);
- state_.boxv[ZZ][ZZ] = (*testValue += 0.1);
-
- for (int i = 0; i < inputrec_.opts.ngtc; i++)
- {
- inputrec_.opts.ref_t[i] = (*testValue += 0.1);
- }
+ // Kinetic energy and related data
+ for (auto& tcstat : ekindata_.tcstat)
+ {
+ tcstat.T = (*testValue += 0.1);
+ tcstat.lambda = (*testValue += 0.1);
+ }
+ // Removing constant acceleration removed a total increment of 0.6
+ // To avoid unnecessary changes in reference data, we keep the increment
+ (*testValue += 0.6);
- for (int k = 0; k < gmx::ssize(mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling])*inputrec_.opts.nhchainlength; k++)
- {
- state_.nosehoover_xi[k] = (*testValue += 0.1);
- state_.nosehoover_vxi[k] = (*testValue += 0.1);
- }
- for (int k = 0; k < inputrec_.opts.nhchainlength; k++)
- {
- state_.nhpres_xi[k] = (*testValue += 0.1);
- state_.nhpres_vxi[k] = (*testValue += 0.1);
- }
+ // This conditional is to check whether the ebin was allocated.
+ // Otherwise it will print cosacc data into the first bin.
+ if (inputrec_.cos_accel != 0)
+ {
+ ekindata_.cosacc.cos_accel = (*testValue += 0.1);
+ ekindata_.cosacc.vcos = (*testValue += 0.1);
+ }
+ state_.box[XX][XX] = (*testValue += 0.1);
+ state_.box[XX][YY] = (*testValue += 0.1);
+ state_.box[XX][ZZ] = (*testValue += 0.1);
+ state_.box[YY][XX] = (*testValue += 0.1);
+ state_.box[YY][YY] = (*testValue += 0.1);
+ state_.box[YY][ZZ] = (*testValue += 0.1);
+ state_.box[ZZ][XX] = (*testValue += 0.1);
+ state_.box[ZZ][YY] = (*testValue += 0.1);
+ state_.box[ZZ][ZZ] = (*testValue += 0.1);
+
+ box_[XX][XX] = (*testValue += 0.1);
+ box_[XX][YY] = (*testValue += 0.1);
+ box_[XX][ZZ] = (*testValue += 0.1);
+ box_[YY][XX] = (*testValue += 0.1);
+ box_[YY][YY] = (*testValue += 0.1);
+ box_[YY][ZZ] = (*testValue += 0.1);
+ box_[ZZ][XX] = (*testValue += 0.1);
+ box_[ZZ][YY] = (*testValue += 0.1);
+ box_[ZZ][ZZ] = (*testValue += 0.1);
+
+ // Removing GMX_CONSTRVIR removed a total increment of 1.8
+ // To avoid unnecessary changes in reference data, we keep the increment
+ (*testValue += 1.8);
+
+ totalVirial_[XX][XX] = (*testValue += 0.1);
+ totalVirial_[XX][YY] = (*testValue += 0.1);
+ totalVirial_[XX][ZZ] = (*testValue += 0.1);
+ totalVirial_[YY][XX] = (*testValue += 0.1);
+ totalVirial_[YY][YY] = (*testValue += 0.1);
+ totalVirial_[YY][ZZ] = (*testValue += 0.1);
+ totalVirial_[ZZ][XX] = (*testValue += 0.1);
+ totalVirial_[ZZ][YY] = (*testValue += 0.1);
+ totalVirial_[ZZ][ZZ] = (*testValue += 0.1);
+
+ pressure_[XX][XX] = (*testValue += 0.1);
+ pressure_[XX][YY] = (*testValue += 0.1);
+ pressure_[XX][ZZ] = (*testValue += 0.1);
+ pressure_[YY][XX] = (*testValue += 0.1);
+ pressure_[YY][YY] = (*testValue += 0.1);
+ pressure_[YY][ZZ] = (*testValue += 0.1);
+ pressure_[ZZ][XX] = (*testValue += 0.1);
+ pressure_[ZZ][YY] = (*testValue += 0.1);
+ pressure_[ZZ][ZZ] = (*testValue += 0.1);
+
+ muTotal_[XX] = (*testValue += 0.1);
+ muTotal_[YY] = (*testValue += 0.1);
+ muTotal_[ZZ] = (*testValue += 0.1);
+
+ state_.boxv[XX][XX] = (*testValue += 0.1);
+ state_.boxv[XX][YY] = (*testValue += 0.1);
+ state_.boxv[XX][ZZ] = (*testValue += 0.1);
+ state_.boxv[YY][XX] = (*testValue += 0.1);
+ state_.boxv[YY][YY] = (*testValue += 0.1);
+ state_.boxv[YY][ZZ] = (*testValue += 0.1);
+ state_.boxv[ZZ][XX] = (*testValue += 0.1);
+ state_.boxv[ZZ][YY] = (*testValue += 0.1);
+ state_.boxv[ZZ][ZZ] = (*testValue += 0.1);
+
+ for (int i = 0; i < inputrec_.opts.ngtc; i++)
+ {
+ inputrec_.opts.ref_t[i] = (*testValue += 0.1);
}
- /*! \brief Check if the contents of the .edr file correspond to the reference data.
- *
- * The code below is based on the 'gmx dump' tool.
- *
- * \param[in] fileName Name of the file to check.
- * \param[in] frameCount Number of frames to check.
- */
- void checkEdrFile(const char *fileName, int frameCount)
+ for (index k = 0; k < ssize(mtop_.groups.groups[SimulationAtomGroupType::TemperatureCoupling])
+ * inputrec_.opts.nhchainlength;
+ k++)
+ {
+ state_.nosehoover_xi[k] = (*testValue += 0.1);
+ state_.nosehoover_vxi[k] = (*testValue += 0.1);
+ }
+ for (int k = 0; k < inputrec_.opts.nhchainlength; k++)
{
- ener_file_t edrFile;
- gmx_enxnm_t *energyTermsEdr = nullptr;
- int numEnergyTermsEdr;
+ state_.nhpres_xi[k] = (*testValue += 0.1);
+ state_.nhpres_vxi[k] = (*testValue += 0.1);
+ }
+ }
- edrFile = open_enx(fileName, "r");
- do_enxnms(edrFile, &numEnergyTermsEdr, &energyTermsEdr);
- assert(energyTermsEdr);
+ /*! \brief Check if the contents of the .edr file correspond to the reference data.
+ *
+ * The code below is based on the 'gmx dump' tool.
+ *
+ * \param[in] fileName Name of the file to check.
+ * \param[in] frameCount Number of frames to check.
+ */
+ void checkEdrFile(const char* fileName, int frameCount)
+ {
+ ener_file_t edrFile;
+ gmx_enxnm_t* energyTermsEdr = nullptr;
+ int numEnergyTermsEdr;
+
+ edrFile = open_enx(fileName, "r");
+ do_enxnms(edrFile, &numEnergyTermsEdr, &energyTermsEdr);
+ assert(energyTermsEdr);
+
+ // Check header
+ TestReferenceChecker edrFileRef(checker_.checkCompound("File", "EnergyFile"));
+ TestReferenceChecker energyTermsRef(
+ edrFileRef.checkSequenceCompound("EnergyTerms", numEnergyTermsEdr));
+ for (int i = 0; i < numEnergyTermsEdr; i++)
+ {
+ TestReferenceChecker energyTermRef(energyTermsRef.checkCompound("EnergyTerm", nullptr));
+ energyTermRef.checkString(energyTermsEdr[i].name, "Name");
+ energyTermRef.checkString(energyTermsEdr[i].unit, "Units");
+ }
- // Check header
- TestReferenceChecker edrFileRef(checker_.checkCompound("File", "EnergyFile"));
- TestReferenceChecker energyTermsRef(edrFileRef.checkSequenceCompound("EnergyTerms", numEnergyTermsEdr));
+ // Check frames
+ TestReferenceChecker framesRef(edrFileRef.checkSequenceCompound("Frames", frameCount));
+ t_enxframe* frameEdr;
+ snew(frameEdr, 1);
+ char buffer[22];
+ for (int frameId = 0; frameId < frameCount; frameId++)
+ {
+ bool bCont = do_enx(edrFile, frameEdr);
+ EXPECT_TRUE(bCont) << gmx::formatString("Cant read frame %d from .edr file.", frameId);
+
+ TestReferenceChecker frameRef(framesRef.checkCompound("Frame", nullptr));
+ frameRef.checkReal(frameEdr->t, "Time");
+ frameRef.checkReal(frameEdr->dt, "Timestep");
+ frameRef.checkString(gmx_step_str(frameEdr->step, buffer), "Step");
+ frameRef.checkString(gmx_step_str(frameEdr->nsum, buffer), "NumSteps");
+
+ EXPECT_EQ(frameEdr->nre, numEnergyTermsEdr)
+ << gmx::formatString("Wrong number of energy terms in frame %d.", frameId);
+ TestReferenceChecker energyValuesRef(
+ frameRef.checkSequenceCompound("EnergyTerms", numEnergyTermsEdr));
for (int i = 0; i < numEnergyTermsEdr; i++)
{
- TestReferenceChecker energyTermRef(energyTermsRef.checkCompound("EnergyTerm", nullptr));
- energyTermRef.checkString(energyTermsEdr[i].name, "Name");
- energyTermRef.checkString(energyTermsEdr[i].unit, "Units");
+ TestReferenceChecker energyValueRef(energyValuesRef.checkCompound("EnergyTerm", nullptr));
+ energyValueRef.checkString(energyTermsEdr[i].name, "Name");
+ energyValueRef.checkReal(frameEdr->ener[i].e, "Value");
}
-
- // Check frames
- TestReferenceChecker framesRef(edrFileRef.checkSequenceCompound("Frames", frameCount));
- t_enxframe *frameEdr;
- snew(frameEdr, 1);
- char buffer[22];
- for (int frameId = 0; frameId < frameCount; frameId++)
- {
- bool bCont = do_enx(edrFile, frameEdr);
- EXPECT_TRUE(bCont) << gmx::formatString("Cant read frame %d from .edr file.", frameId);
-
- TestReferenceChecker frameRef(framesRef.checkCompound("Frame", nullptr));
- frameRef.checkReal(frameEdr->t, "Time");
- frameRef.checkReal(frameEdr->dt, "Timestep");
- frameRef.checkString(gmx_step_str(frameEdr->step, buffer), "Step");
- frameRef.checkString(gmx_step_str(frameEdr->nsum, buffer), "NumSteps");
-
- EXPECT_EQ(frameEdr->nre, numEnergyTermsEdr) << gmx::formatString("Wrong number of energy terms in frame %d.", frameId);
- TestReferenceChecker energyValuesRef(frameRef.checkSequenceCompound("EnergyTerms", numEnergyTermsEdr));
- for (int i = 0; i < numEnergyTermsEdr; i++)
- {
- TestReferenceChecker energyValueRef(energyValuesRef.checkCompound("EnergyTerm", nullptr));
- energyValueRef.checkString(energyTermsEdr[i].name, "Name");
- energyValueRef.checkReal(frameEdr->ener[i].e, "Value");
- }
- }
-
- free_enxnms(numEnergyTermsEdr, energyTermsEdr);
- done_ener_file(edrFile);
-
- free_enxframe(frameEdr);
- sfree(frameEdr);
}
+ free_enxnms(numEnergyTermsEdr, energyTermsEdr);
+ done_ener_file(edrFile);
+
+ free_enxframe(frameEdr);
+ sfree(frameEdr);
+ }
};
TEST_P(EnergyOutputTest, CheckOutput)
ASSERT_NE(energyFile_, nullptr);
EnergyOutputTestParameters parameters = GetParam();
- inputrec_.etc = parameters.temperatureCouplingScheme;
- inputrec_.epc = parameters.pressureCouplingScheme;
- inputrec_.eI = parameters.integrator;
+ inputrec_.etc = parameters.temperatureCouplingScheme;
+ inputrec_.epc = parameters.pressureCouplingScheme;
+ inputrec_.eI = parameters.integrator;
if (parameters.isBoxTriclinic)
{
- inputrec_.ref_p[YY][XX] = 1.0;
+ inputrec_.ref_p[YY][XX] = 1.0;
}
- std::unique_ptr<EnergyOutput> energyOutput = std::make_unique<EnergyOutput>(energyFile_, &mtop_, &inputrec_, nullptr, nullptr, parameters.isRerun);
+ MDModulesNotifiers mdModulesNotifiers;
+ std::unique_ptr<EnergyOutput> energyOutput =
+ std::make_unique<EnergyOutput>(energyFile_,
+ mtop_,
+ inputrec_,
+ nullptr,
+ nullptr,
+ parameters.isRerun,
+ StartingBehavior::NewSimulation,
+ false,
+ mdModulesNotifiers);
// Add synthetic data for a single step
double testValue = 10.0;
for (int frame = 0; frame < parameters.numFrames; frame++)
{
setStepData(&testValue);
- energyOutput->addDataAtEnergyStep(false, true, time_, tmass_, enerdata_.get(),
- &state_, nullptr, nullptr, box_,
- constraintsVirial_, forceVirial_, totalVirial_, pressure_,
- &ekindata_, muTotal_, constraints_.get());
+ energyOutput->addDataAtEnergyStep(false,
+ true,
+ time_,
+ tmass_,
+ enerdata_.get(),
+ nullptr,
+ box_,
+ PTCouplingArrays({ state_.boxv,
+ state_.nosehoover_xi,
+ state_.nosehoover_vxi,
+ state_.nhpres_xi,
+ state_.nhpres_vxi }),
+ state_.fep_state,
+ totalVirial_,
+ pressure_,
+ &ekindata_,
+ muTotal_,
+ constraints_.get());
energyOutput->printAnnealingTemperatures(log_, &mtop_.groups, &inputrec_.opts);
- energyOutput->printStepToEnergyFile(energyFile_, true, false, false, log_,
- 100*frame, time_,
- nullptr, nullptr);
+ energyOutput->printStepToEnergyFile(
+ energyFile_, true, false, false, log_, 100 * frame, time_, nullptr, nullptr);
time_ += 1.0;
}
checker_.checkString(TextReader::readFileToString(logFilename_), "log");
}
-INSTANTIATE_TEST_CASE_P(WithParameters, EnergyOutputTest,
- ::testing::ValuesIn(parametersSets));
+INSTANTIATE_TEST_SUITE_P(WithParameters, EnergyOutputTest, ::testing::ValuesIn(parametersSets));
-} // namespace
-} // namespace test
-} // namespace gmx
+} // namespace
+} // namespace test
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff