Description

Element performing first-order pressure coupling.

This element implements the first-order pressure coupling algorithms (Berendesen, c-rescale).

Public Member Functions
	FirstOrderPressureCoupling (int couplingFrequency, int couplingOffset, real couplingTimeStep, StatePropagatorData statePropagatorData, EnergyData energyData, FILE fplog, const t_inputrec inputrec, const MDAtoms mdAtoms, t_nrnb nrnb, ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy)
	Constructor.

void	scheduleTask (Step step, Time time, const RegisterRunFunction &function) override
	Query whether element wants to run at step / time. More...

void	elementSetup () override
	Setup - initialize relative box matrix.

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.

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

Member Function Documentation

ISimulatorElement * gmx::FirstOrderPressureCoupling::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData gmx_unused *	freeEnergyPerturbationData,
		GlobalCommunicationHelper gmx_unused *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer,
		int	offset,
		ReportPreviousStepConservedEnergy	reportPreviousStepConservedEnergy
	)

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
offset	The step offset at which the barostat is applied
reportPreviousStepConservedEnergy	Report the previous or the current step conserved energy

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

void gmx::FirstOrderPressureCoupling::scheduleTask	(	Step	,
		Time	,
		const RegisterRunFunction &
	)

overridevirtual

Query whether element wants to run at step / time.

Element can register one or more functions to be run at that step through the registration pointer.

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