modularsimulator.cpp File Reference

#include "gmxpre.h"
#include "modularsimulator.h"
#include <cstdlib>
#include <filesystem>
#include <optional>
#include <string_view>
#include "gromacs/commandline/filenm.h"
#include "gromacs/compat/pointers.h"
#include "gromacs/domdec/domdec.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/ewald/pme_load_balancing.h"
#include "gromacs/ewald/pme_pp.h"
#include "gromacs/fileio/checkpoint.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/listed_forces/listed_forces.h"
#include "gromacs/mdlib/checkpointhandler.h"
#include "gromacs/mdlib/constr.h"
#include "gromacs/mdlib/coupling.h"
#include "gromacs/mdlib/energyoutput.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdlib/resethandler.h"
#include "gromacs/mdrun/replicaexchange.h"
#include "gromacs/mdrun/shellfc.h"
#include "gromacs/mdrunutility/handlerestart.h"
#include "gromacs/mdrunutility/printtime.h"
#include "gromacs/mdtypes/checkpointdata.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/fcdata.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/mdrunoptions.h"
#include "gromacs/mdtypes/observableshistory.h"
#include "gromacs/modularsimulator/energydata.h"
#include "gromacs/modularsimulator/freeenergyperturbationdata.h"
#include "gromacs/modularsimulator/modularsimulatorinterfaces.h"
#include "gromacs/modularsimulator/propagator.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/int64_to_int.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/message_string_collector.h"
#include "gromacs/utility/vectypes.h"
#include "andersentemperaturecoupling.h"
#include "computeglobalselement.h"
#include "constraintelement.h"
#include "expandedensembleelement.h"
#include "firstorderpressurecoupling.h"
#include "forceelement.h"
#include "mttk.h"
#include "nosehooverchains.h"
#include "parrinellorahmanbarostat.h"
#include "pullelement.h"
#include "simulatoralgorithm.h"
#include "statepropagatordata.h"
#include "velocityscalingtemperaturecoupling.h"

Include dependency graph for modularsimulator.cpp:

Description

Defines the modular simulator.

Author

Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@me.nosp@m..com

Functions
MessageStringCollector	gmx::anonymous_namespace{modularsimulator.cpp}::getReasonsForIncompatibility (const t_inputrec *inputrec, const bool doRerun, const gmx_mtop_t &globalTopology, const gmx_multisim_t *ms, const ReplicaExchangeParameters &replExParams, const t_fcdata *fcd, const bool doEssentialDynamics, const bool doMembed, const bool useGpuForUpdate)
	Describe any incompatibilities because of functionality not implemented in modular simulator. More...