Description

Force element.

The force element manages the call to either do_force(...) or relax_shell_flexcon(...)

Public Member Functions
	ForceElement (StatePropagatorData statePropagatorData, EnergyData energyData, FreeEnergyPerturbationData freeEnergyPerturbationData, bool isVerbose, bool isDynamicBox, FILE fplog, const t_commrec cr, const t_inputrec inputrec, const MDModulesNotifiers &mdModulesNotifiers, const MDAtoms mdAtoms, t_nrnb nrnb, t_forcerec fr, gmx_wallcycle wcycle, MdrunScheduleWorkload runScheduleWork, VirtualSitesHandler vsite, ImdSession imdSession, pull_t pull_work, Constraints constr, const gmx_mtop_t &globalTopology, gmx_enfrot enforcedRotation)
	Constructor.

	~ForceElement ()
	Destructor.

void	scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
	Register force calculation for step / time. More...

void	elementSetup () override
	Check that we got the local topology.

void	elementTeardown () override
	Print some final output.

DomDecCallback	registerDomDecCallback () override
	Callback on domain decomposition repartitioning.

Public Member Functions inherited from gmx::ISimulatorElement
virtual	~ISimulatorElement ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::ITopologyHolderClient
virtual	~ITopologyHolderClient ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::INeighborSearchSignallerClient
virtual	~INeighborSearchSignallerClient ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::IEnergySignallerClient
virtual	~IEnergySignallerClient ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::IDomDecHelperClient
virtual	~IDomDecHelperClient ()=default
	Standard virtual destructor.

Static Public Member Functions
static ISimulatorElement *	getElementPointerImpl (LegacySimulatorData legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper builderHelper, StatePropagatorData statePropagatorData, EnergyData energyData, FreeEnergyPerturbationData freeEnergyPerturbationData, GlobalCommunicationHelper globalCommunicationHelper, ObservablesReducer *observablesReducer)
	Factory method implementation. More...

Additional Inherited Members

Member Function Documentation

ISimulatorElement * gmx::ForceElement::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData *	freeEnergyPerturbationData,
		GlobalCommunicationHelper *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer
	)

static

Factory method implementation.

Parameters

legacySimulatorData	Pointer allowing access to simulator level data
builderHelper	ModularSimulatorAlgorithmBuilder helper object
statePropagatorData	Pointer to the `StatePropagatorData` object
energyData	Pointer to the `EnergyData` object
freeEnergyPerturbationData	Pointer to the `FreeEnergyPerturbationData` object
globalCommunicationHelper	Pointer to the `GlobalCommunicationHelper` object
observablesReducer	Pointer to the `ObservablesReducer` object

Returns: Pointer to the element to be added. Element needs to have been stored using storeElement

void gmx::ForceElement::scheduleTask	(	Step	step,
		Time	time,
		const RegisterRunFunction &	registerRunFunction
	)

overridevirtual

Register force calculation for step / time.

Parameters

step	The step number
time	The time
registerRunFunction	Function allowing to register a run function

Implements gmx::ISimulatorElement.

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

src/gromacs/modularsimulator/forceelement.h
src/gromacs/modularsimulator/forceelement.cpp

Description

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Member Function Documentation