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Gromacs
2025.3
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#include "gmxpre.h"#include "simulatoralgorithm.h"#include <algorithm>#include <array>#include <filesystem>#include <iterator>#include "gromacs/commandline/filenm.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/gmxlib/nrnb.h"#include "gromacs/listed_forces/listed_forces.h"#include "gromacs/mdlib/checkpointhandler.h"#include "gromacs/mdlib/constr.h"#include "gromacs/mdlib/energyoutput.h"#include "gromacs/mdlib/md_support.h"#include "gromacs/mdlib/mdatoms.h"#include "gromacs/mdlib/resethandler.h"#include "gromacs/mdlib/sighandler.h"#include "gromacs/mdlib/stat.h"#include "gromacs/mdrun/replicaexchange.h"#include "gromacs/mdrun/shellfc.h"#include "gromacs/mdrunutility/freeenergy.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/mdtypes/simulation_workload.h"#include "gromacs/modularsimulator/modularsimulatorinterfaces.h"#include "gromacs/modularsimulator/signallers.h"#include "gromacs/modularsimulator/topologyholder.h"#include "gromacs/modularsimulator/trajectoryelement.h"#include "gromacs/nbnxm/nbnxm.h"#include "gromacs/timing/wallcycle.h"#include "gromacs/timing/walltime_accounting.h"#include "gromacs/topology/topology.h"#include "gromacs/utility/arrayref.h"#include "gromacs/utility/cstringutil.h"#include "gromacs/utility/fatalerror.h"#include "gromacs/utility/logger.h"#include "gromacs/utility/real.h"#include "checkpointhelper.h"#include "domdechelper.h"#include "energydata.h"#include "firstorderpressurecoupling.h"#include "freeenergyperturbationdata.h"#include "modularsimulator.h"#include "pmeloadbalancehelper.h"#include "propagator.h"#include "referencetemperaturemanager.h"#include "statepropagatordata.h"
Include dependency graph for simulatoralgorithm.cpp:Defines the modular simulator algorithm.
1.8.5