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rerun.cpp File Reference
#include "gmxpre.h"
#include <cinttypes>
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <algorithm>
#include <memory>
#include "gromacs/awh/awh.h"
#include "gromacs/commandline/filenm.h"
#include "gromacs/domdec/collect.h"
#include "gromacs/domdec/dlbtiming.h"
#include "gromacs/domdec/domdec.h"
#include "gromacs/domdec/domdec_network.h"
#include "gromacs/domdec/domdec_struct.h"
#include "gromacs/domdec/mdsetup.h"
#include "gromacs/domdec/partition.h"
#include "gromacs/essentialdynamics/edsam.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/ewald/pme_load_balancing.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/gpu_utils/gpu_utils.h"
#include "gromacs/listed_forces/manage_threading.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/checkpointhandler.h"
#include "gromacs/mdlib/compute_io.h"
#include "gromacs/mdlib/constr.h"
#include "gromacs/mdlib/ebin.h"
#include "gromacs/mdlib/enerdata_utils.h"
#include "gromacs/mdlib/energyoutput.h"
#include "gromacs/mdlib/expanded.h"
#include "gromacs/mdlib/force.h"
#include "gromacs/mdlib/force_flags.h"
#include "gromacs/mdlib/forcerec.h"
#include "gromacs/mdlib/md_support.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdlib/mdoutf.h"
#include "gromacs/mdlib/membed.h"
#include "gromacs/mdlib/resethandler.h"
#include "gromacs/mdlib/sighandler.h"
#include "gromacs/mdlib/simulationsignal.h"
#include "gromacs/mdlib/stat.h"
#include "gromacs/mdlib/stophandler.h"
#include "gromacs/mdlib/tgroup.h"
#include "gromacs/mdlib/trajectory_writing.h"
#include "gromacs/mdlib/update.h"
#include "gromacs/mdlib/vcm.h"
#include "gromacs/mdlib/vsite.h"
#include "gromacs/mdrunutility/handlerestart.h"
#include "gromacs/mdrunutility/multisim.h"
#include "gromacs/mdrunutility/printtime.h"
#include "gromacs/mdtypes/awh_history.h"
#include "gromacs/mdtypes/awh_params.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/df_history.h"
#include "gromacs/mdtypes/energyhistory.h"
#include "gromacs/mdtypes/fcdata.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.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/state.h"
#include "gromacs/mimic/utilities.h"
#include "gromacs/pbcutil/mshift.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pulling/pull.h"
#include "gromacs/swap/swapcoords.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/timing/walltime_accounting.h"
#include "gromacs/topology/atoms.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
#include "legacysimulator.h"
#include "replicaexchange.h"
#include "shellfc.h"
+ Include dependency graph for rerun.cpp:

Description

Implements the loop for simulation reruns.

Author
Pascal Merz pasca.nosp@m.l.me.nosp@m.rz@co.nosp@m.lora.nosp@m.do.ed.nosp@m.u

Functions

static void prepareRerunState (const t_trxframe &rerunFrame, t_state *globalState, bool constructVsites, const gmx_vsite_t *vsite, const t_idef &idef, double timeStep, const t_forcerec &forceRec, t_graph *graph)
 Copy the state from rerunFrame to globalState and, if requested, construct vsites. More...
 

Function Documentation

static void prepareRerunState ( const t_trxframe &  rerunFrame,
t_state globalState,
bool  constructVsites,
const gmx_vsite_t *  vsite,
const t_idef &  idef,
double  timeStep,
const t_forcerec &  forceRec,
t_graph *  graph 
)
static

Copy the state from rerunFrame to globalState and, if requested, construct vsites.

Parameters
[in]rerunFrameThe trajectory frame to compute energy/forces for
[in,out]globalStateThe global state container
[in]constructVsitesWhen true, vsite coordinates are constructed
[in]vsiteVsite setup, can be nullptr when constructVsites = false
[in]idefTopology parameters, used for constructing vsites
[in]timeStepTime step, used for constructing vsites
[in]forceRecForce record, used for constructing vsites
[in,out]graphThe molecular graph, used for constructing vsites when != nullptr