Description

This member class allows EnergyData to take part in the simulator loop.

It subscribes to the trajectory signaller, the energy signaller, and the logging signaller to know when an energy calculation is needed and when a non-recording step is enough. The simulator builder is responsible to place the element in a location at which a valid energy state is available. The EnergyData::Element is also a subscriber to the trajectory writer element, as it is responsible to write energy data to trajectory.

Public Member Functions
	Element (EnergyData *energyData, bool isMainRank, int freeEnergyCalculationPeriod)
	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.

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::ITrajectoryWriterClient
virtual	~ITrajectoryWriterClient ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::ITrajectorySignallerClient
virtual	~ITrajectorySignallerClient ()=default
	Standard virtual destructor.

Public Member Functions inherited from gmx::IEnergySignallerClient
virtual	~IEnergySignallerClient ()=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 freeEnergyPerturbationData, GlobalCommunicationHelper globalCommunicationHelper, ObservablesReducer *observablesReducer)
	Factory method implementation. More...

Additional Inherited Members
Protected Member Functions inherited from gmx::ITrajectoryWriterClient
virtual void	trajectoryWriterTeardown (gmx_mdoutf *outf)=0
	Teardown method with valid output pointer.

Member Function Documentation

ISimulatorElement * gmx::EnergyData::Element::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData *	freeEnergyPerturbationData,
		GlobalCommunicationHelper *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer
	)

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

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

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

overridevirtual

Register run function for step / time.

This needs to be called when the energies are at a full time step. Positioning this element is the responsibility of the programmer.

This is also the place at which the current state becomes the previous state.

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/energydata.h
src/gromacs/modularsimulator/energydata.cpp

Description

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Member Function Documentation