Description

The free energy perturbation data element.

The FreeEnergyPerturbationData::Element does update the lambda values during the simulation run if lambda is non-static. It does implement the checkpointing client interface to save its current state for restart.

Public Member Functions
	Element (FreeEnergyPerturbationData *freeEnergyPerturbationElement, double deltaLambda)
	Constructor.

void	scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
	Update lambda and mdatoms.

void	elementSetup () override
	Update the MdAtoms object.

void	elementTeardown () override
	No teardown needed.

void	saveCheckpointState (std::optional< WriteCheckpointData > checkpointData, const MpiComm &mpiComm, gmx_domdec_t *dd) override
	ICheckpointHelperClient write checkpoint implementation.

void	restoreCheckpointState (std::optional< ReadCheckpointData > checkpointData, const MpiComm &mpiComm, gmx_domdec_t *dd) override
	ICheckpointHelperClient read checkpoint implementation.

const std::string &	clientID () override
	ICheckpointHelperClient key implementation.

DomDecCallback	registerDomDecCallback () override
	Callback on domain decomposition repartitioning.

FepStateSetting *	enableExternalFepStateSetting ()
	Enable setting of the FEP state by an external object.

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

Public Member Functions inherited from gmx::ICheckpointHelperClient
virtual	~ICheckpointHelperClient ()=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)
	Factory method implementation. More...

Member Function Documentation

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

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

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

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

src/gromacs/modularsimulator/freeenergyperturbationdata.h
src/gromacs/modularsimulator/freeenergyperturbationdata.cpp

Description

Public Member Functions

Static Public Member Functions

Member Function Documentation