Description

template<IntegrationStage integrationStage>
class gmx::Propagator< integrationStage >

The propagator element can, through templating, cover the different propagation types used in NVE MD. The combination of templating, static functions, and having only the inner-most operations in the static functions allows to have performance comparable to fused update elements while keeping easily re-orderable single instructions.

Template Parameters

integrationStep The integration types

Public Member Functions
	Propagator (double timestep, StatePropagatorData statePropagatorData, const MDAtoms mdAtoms, gmx_wallcycle *wcycle)
	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	setNumVelocityScalingVariables (int numVelocityScalingVariables, ScaleVelocities scaleVelocities)
	Set the number of velocity scaling variables.

void	setNumPositionScalingVariables (int numPositionScalingVariables)
	Set the number of position scaling variables.

ArrayRef< real >	viewOnStartVelocityScaling ()
	Get view on the scaling vector applied to start of step velocities.

ArrayRef< real >	viewOnEndVelocityScaling ()
	Get view on the scaling vector applied to end of step velocities.

ArrayRef< real >	viewOnPositionScaling ()
	Get view on the scaling vector applied to the positions.

PropagatorCallback	velocityScalingCallback ()
	Get velocity scaling callback.

PropagatorCallback	positionScalingCallback ()
	Get position scaling callback.

Matrix3x3 *	viewOnPRScalingMatrix ()
	Get view on the full PR scaling matrix.

PropagatorCallback	prScalingCallback ()
	Get PR scaling callback.

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, const PropagatorTag &propagatorTag, TimeStep timestep)
	Factory method implementation. More...

static ISimulatorElement *	getElementPointerImpl (LegacySimulatorData legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper builderHelper, StatePropagatorData statePropagatorData, EnergyData energyData, FreeEnergyPerturbationData freeEnergyPerturbationData, GlobalCommunicationHelper globalCommunicationHelper, ObservablesReducer *observablesReducer, const PropagatorTag &propagatorTag)
	Factory method implementation. More...

Member Function Documentation

template<IntegrationStage integrationStage>

static ISimulatorElement* gmx::Propagator< integrationStage >::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData *	freeEnergyPerturbationData,
		GlobalCommunicationHelper *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer,
		const PropagatorTag &	propagatorTag,
		TimeStep	timestep
	)

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	The name of the propagator to simplify connection
timestep	The time step the propagator uses

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

template<IntegrationStage integrationStage>

static ISimulatorElement* gmx::Propagator< integrationStage >::getElementPointerImpl	(	LegacySimulatorData *	legacySimulatorData,
		ModularSimulatorAlgorithmBuilderHelper *	builderHelper,
		StatePropagatorData *	statePropagatorData,
		EnergyData *	energyData,
		FreeEnergyPerturbationData *	freeEnergyPerturbationData,
		GlobalCommunicationHelper *	globalCommunicationHelper,
		ObservablesReducer *	observablesReducer,
		const PropagatorTag &	propagatorTag
	)

static

Factory method implementation.

Version without time step for pure scaling elements

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	The name of the propagator to simplify connection

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

template<IntegrationStage integrationStage>

void gmx::Propagator< integrationStage >::scheduleTask	(	Step	step,
		Time	time,
		const RegisterRunFunction &	registerRunFunction
	)

overridevirtual

Register run function for step / time.

This function will determine the required flavor of the run function to be registered for the current step. In case of the pure scaling integrator stage, it might also skip the function registration if no scaling is needed.

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/propagator.h
src/gromacs/modularsimulator/propagator.cpp

Description

template<IntegrationStage integrationStage> class gmx::Propagator< integrationStage >

Public Member Functions

Static Public Member Functions

Member Function Documentation

template<IntegrationStage integrationStage>
class gmx::Propagator< integrationStage >