gmx::LegacySimulatorData Class Reference

#include <gromacs/mdrun/isimulator.h>

Inheritance diagram for gmx::LegacySimulatorData:

Collaboration diagram for gmx::LegacySimulatorData:

Description

The legacy simulator data.

This contains the data passed into the GROMACS simulators from the Mdrunner object.

Public Member Functions
	LegacySimulatorData (FILE *fplog, t_commrec *cr, const gmx_multisim_t *ms, const MDLogger &mdlog, int nfile, const t_filenm *fnm, const gmx_output_env_t *oenv, const MdrunOptions &mdrunOptions, StartingBehavior startingBehavior, VirtualSitesHandler *vsite, Constraints *constr, gmx_enfrot *enforcedRotation, BoxDeformation *deform, IMDOutputProvider *outputProvider, const MDModulesNotifiers &mdModulesNotifiers, t_inputrec *inputrec, ImdSession *imdSession, pull_t *pull_work, t_swap *swap, const gmx_mtop_t &top_global, gmx_localtop_t *top, t_state *state_global, t_state *state, ObservablesHistory *observablesHistory, MDAtoms *mdAtoms, t_nrnb *nrnb, gmx_wallcycle *wcycle, t_forcerec *fr, gmx_enerdata_t *enerd, ObservablesReducerBuilder *observablesReducerBuilder, gmx_ekindata_t *ekind, MdrunScheduleWorkload *runScheduleWork, const ReplicaExchangeParameters &replExParams, gmx_membed_t *membed, gmx_walltime_accounting *walltime_accounting, std::unique_ptr< StopHandlerBuilder > stopHandlerBuilder, bool doRerun)
	The constructor.

Public Attributes
FILE *	fpLog_
	Handles logging.
t_commrec *	cr_
	Handles communication.
const gmx_multisim_t *	ms_
	Coordinates multi-simulations.
const MDLogger &	mdLog_
	Handles logging.
int	nFile_
	Count of input file options.
const t_filenm *	fnm_
	Content of input file options.
const gmx_output_env_t *	oenv_
	Handles writing text output.
const MdrunOptions &	mdrunOptions_
	Contains command-line options to mdrun.
const StartingBehavior	startingBehavior_
	Whether the simulation will start afresh, or restart with/without appending.
VirtualSitesHandler *	virtualSites_
	Handles virtual sites.
Constraints *	constr_
	Handles constraints.
gmx_enfrot *	enforcedRotation_
	Handles enforced rotation.
BoxDeformation *	deform_
	Handles box deformation.
IMDOutputProvider *	outputProvider_
	Handles writing output files.
const MDModulesNotifiers &	mdModulesNotifiers_
	Handles notifications to MDModules for checkpoint writing.
const t_inputrec *	inputRec_
	Contains user input mdp options. Note: The const-ness is casted away in a few instances, see #3854.
ImdSession *	imdSession_
	The Interactive Molecular Dynamics session.
pull_t *	pullWork_
	The pull work object.
t_swap *	swap_
	The coordinate-swapping session.
const gmx_mtop_t &	topGlobal_
	Full system topology.
gmx_localtop_t *	top_
	Handle to local simulation topology.
t_state *	stateGlobal_
	Full simulation state (only non-nullptr on main rank).
t_state *	state_
	Handle to local state of the simulation.
ObservablesHistory *	observablesHistory_
	History of simulation observables.
MDAtoms *	mdAtoms_
	Atom parameters for this domain.
t_nrnb *	nrnb_
	Manages flop accounting.
gmx_wallcycle *	wallCycleCounters_
	Manages wall cycle accounting.
t_forcerec *	fr_
	Parameters for force calculations.
gmx_enerdata_t *	enerd_
	Data for energy output.
ObservablesReducerBuilder *	observablesReducerBuilder_
	Builder for coordinator of reduction for observables.
gmx_ekindata_t *	ekind_
	Kinetic energy data.
MdrunScheduleWorkload *	runScheduleWork_
	Schedule of work for each MD step for this task.
const ReplicaExchangeParameters &	replExParams_
	Parameters for replica exchange algorihtms.
gmx_membed_t *	membed_
	Parameters for membrane embedding.
gmx_walltime_accounting *	wallTimeAccounting_
	Manages wall time accounting.
std::unique_ptr < StopHandlerBuilder >	stopHandlerBuilder_
	Registers stop conditions.
bool	doRerun_
	Whether we're doing a rerun.

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The documentation for this class was generated from the following file:

• src/gromacs/mdrun/isimulator.h