Description

Element propagating the MTTK degree of freedom.

This roughly follows Tuckerman et al. 2006 (DOI: 10.1088/0305-4470/39/19/S18)

This currently only implements the isotropic version of MTTK and does not work with constraints. It also adopts some conventions chosen by the legacy GROMACS implementation, such as using the number of degrees of freedom and the kinetic energy scaling of the first temperature group to calculate the current pressure. (It does use the full system kinetic energy, however!)

Public Member Functions
	MttkElement (int nstcouple, int offset, real propagationTimeStep, ScheduleOnInitStep scheduleOnInitStep, Step initStep, const StatePropagatorData statePropagatorData, EnergyData energyData, MttkData *mttkData, PbcType pbcType, int numWalls, real numDegreesOfFreedom)
	Constructor.

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

void	elementSetup () override
	No element setup needed.

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, Offset offset, ScheduleOnInitStep scheduleOnInitStep, const MttkPropagatorConnectionDetails &mttkPropagatorConnectionDetails)
	Factory method implementation. More...

Member Function Documentation

ISimulatorElement * gmx::MttkElement::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData *	freeEnergyPerturbationData,
		GlobalCommunicationHelper *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer,
		Offset	offset,
		ScheduleOnInitStep	scheduleOnInitStep,
		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
offset	The step offset at which the thermostat is applied
scheduleOnInitStep	Whether the element is scheduled on the initial step
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::MttkElement::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/mttk.h
src/gromacs/modularsimulator/mttk.cpp

Description

Public Member Functions

Static Public Member Functions

Member Function Documentation