Description

Element implementing the a velocity-scaling thermostat.

This element takes a callback to the propagator and updates the velocity scaling factor according to the internal temperature coupling implementation.

Note that the concrete implementation is handled by the concrete implementations of the ITemperatureCouplingImpl interface, while the element handles the scheduling and interfacing with other elements.

Public Member Functions
	VelocityScalingTemperatureCoupling (int nstcouple, int offset, UseFullStepKE useFullStepKE, ReportPreviousStepConservedEnergy reportPreviousConservedEnergy, int64_t seed, int numTemperatureGroups, double couplingTimeStep, const real referenceTemperature, const real couplingTime, const real numDegreesOfFreedom, EnergyData energyData, TemperatureCoupling couplingType)
	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.

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 freeEnergyPerturbationData, GlobalCommunicationHelper globalCommunicationHelper, ObservablesReducer *observablesReducer, Offset offset, UseFullStepKE useFullStepKE, ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy, const PropagatorTag &propagatorTag)
	Factory method implementation. More...

Additional Inherited Members

Member Function Documentation

ISimulatorElement * gmx::VelocityScalingTemperatureCoupling::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData *	freeEnergyPerturbationData,
		GlobalCommunicationHelper *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer,
		Offset	offset,
		UseFullStepKE	useFullStepKE,
		ReportPreviousStepConservedEnergy	reportPreviousStepConservedEnergy,
		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 thermostat is applied
useFullStepKE	Whether full step or half step KE is used
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::VelocityScalingTemperatureCoupling::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/velocityscalingtemperaturecoupling.h
src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp

Description

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Member Function Documentation