Description

This element scales the box based on the MTTK dof.

Public Member Functions
	MttkBoxScaling (real simulationTimeStep, StatePropagatorData statePropagatorData, MttkData mttkData)
	Constructor.

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

void	elementSetup () override
	Sanity check at setup time.

void	elementTeardown () override
	No element teardown needed.

Public Member Functions inherited from gmx::ISimulatorElement
virtual	~ISimulatorElement ()=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, const MttkPropagatorConnectionDetails &mttkPropagatorConnectionDetails)
	Factory method implementation. More...

Member Function Documentation

ISimulatorElement * gmx::MttkBoxScaling::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData *	freeEnergyPerturbationData,
		GlobalCommunicationHelper *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer,
		const MttkPropagatorConnectionDetails &	mttkPropagatorConnectionDetails
	)

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
mttkPropagatorConnectionDetails	Reference to the `MttkPropagatorConnectionDetails` object containing propagator tags and offsets

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

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

overridevirtual

Register run function for step / time.

Parameters

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

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