Description

The expanded ensemble element.

This element periodically attempts Monte Carlo moves in lambda space and sets the new lambda state in FreeEnergyPerturbationData::Element.

Public Member Functions
	ExpandedEnsembleElement (bool isMainRank, Step initialStep, int frequency, const EnergyData energyData, const FreeEnergyPerturbationData freeEnergyPerturbationData, FILE fplog, const t_inputrec inputrec)
	Constructor.

void	scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
	Attempt lambda MC step and write log.

void	elementSetup () override
	Set up FEP history object.

void	elementTeardown () override
	No teardown needed.

void	saveCheckpointState (std::optional< WriteCheckpointData > checkpointData, const t_commrec *cr) override
	ICheckpointHelperClient write checkpoint implementation.

void	restoreCheckpointState (std::optional< ReadCheckpointData > checkpointData, const t_commrec *cr) override
	ICheckpointHelperClient read checkpoint implementation.

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

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::ILoggingSignallerClient
virtual	~ILoggingSignallerClient ()=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

ISimulatorElement * gmx::ExpandedEnsembleElement::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

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