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 *	vsite
	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 *	pull_work
	The pull work object.

t_swap *	swap
	The coordinate-swapping session.

const gmx_mtop_t &	top_global
	Full system topology.

gmx_localtop_t *	top
	Handle to local simulation topology.

t_state *	state_global
	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 *	wcycle
	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 *	walltime_accounting
	Manages wall time accounting.

std::unique_ptr < StopHandlerBuilder >	stopHandlerBuilder
	Registers stop conditions.

bool	doRerun
	Whether we're doing a rerun.

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

src/gromacs/mdrun/isimulator.h

Description

Public Member Functions

Public Attributes