Description

Element implementing the Parrinello-Rahman barostat.

This element

integrates the Parrinello-Rahman box velocity equations,
takes a callback to the propagator to update the velocity scaling factor, and
scales the box and the positions of the system.

Public Member Functions
	ParrinelloRahmanBarostat (int nstpcouple, int offset, real couplingTimePeriod, Step initStep, StatePropagatorData statePropagatorData, EnergyData energyData, const MDLogger &mdlog, const t_inputrec inputrec, const MDAtoms mdAtoms)
	Constructor.

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

void	elementSetup () override
	Fix relative box shape.

void	elementTeardown () override
	No element teardown needed.

const rvec *	boxVelocities () const
	Getter for the box velocities.

void	connectWithMatchingPropagator (const PropagatorConnection &connectionData, const PropagatorTag &propagatorTag)
	Connect this to propagator.

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::IEnergySignallerClient
virtual	~IEnergySignallerClient ()=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, Offset offset, const PropagatorTag &propagatorTag)
	Factory method implementation. More...

Additional Inherited Members

Member Function Documentation

ISimulatorElement * gmx::ParrinelloRahmanBarostat::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData gmx_unused *	freeEnergyPerturbationData,
		GlobalCommunicationHelper gmx_unused *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer,
		Offset	offset,
		const PropagatorTag &	propagatorTag
	)

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
propagatorTag	Tag of the propagator to connect to
offset	The step offset at which the barostat is applied

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

void gmx::ParrinelloRahmanBarostat::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

Implements gmx::ISimulatorElement.

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

src/gromacs/modularsimulator/parrinellorahmanbarostat.h
src/gromacs/modularsimulator/parrinellorahmanbarostat.cpp

Description

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Member Function Documentation