gmx::Propagator< integrationStage > Class Template Reference

#include <gromacs/modularsimulator/propagator.h>

Inheritance diagram for gmx::Propagator< integrationStage >:

Collaboration diagram for gmx::Propagator< integrationStage >:

Description

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

Propagator element.

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.

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

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