gmx::ConstraintsElement< variable > Class Template Reference

#include <gromacs/modularsimulator/constraintelement.h>

Inheritance diagram for gmx::ConstraintsElement< variable >:

Collaboration diagram for gmx::ConstraintsElement< variable >:

Description

template<ConstraintVariable variable>
class gmx::ConstraintsElement< variable >

Constraints element.

The ConstraintsElement is implemented for the position-and-velocity and the velocity-only case. It does not change the constraint implementation itself, but uses the current constraints implementation and the data management introduced with the modular simulator.

Template Parameters

variable

The constraining variable

Public Member Functions
	ConstraintsElement (Constraints *constr, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, bool isMain, FILE *fplog, const t_inputrec *inputrec, const t_mdatoms *mdAtoms)
	Constructor.
void	scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
	Register constraining function for step / time. More...
void	elementSetup () override
	Performs inital constraining. More...
void	elementTeardown () override
	No element teardown needed.
Public Member Functions inherited from gmx::ISimulatorElement
virtual	~ISimulatorElement ()=default
	Standard virtual destructor.
Public Member Functions inherited from gmx::IEnergySignallerClient
virtual	~IEnergySignallerClient ()=default
	Standard virtual destructor.
Public Member Functions inherited from gmx::ITrajectorySignallerClient
virtual	~ITrajectorySignallerClient ()=default
	Standard virtual destructor.
Public Member Functions inherited from gmx::ILoggingSignallerClient
virtual	~ILoggingSignallerClient ()=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

Member Function Documentation

template<ConstraintVariable variable>

void gmx::ConstraintsElement< variable >::elementSetup ( )

overridevirtual

Performs inital constraining.

Todo:

Should this rather happen at grompp time? Right position of this operation is currently depending on the integrator algorithm (after domdec, before compute globals...), so doing this earlier would be much more stable!

Implements gmx::ISimulatorElement.

template<ConstraintVariable variable>

ISimulatorElement * gmx::ConstraintsElement< variable >::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

template<ConstraintVariable variable>

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

overridevirtual

Register constraining function for step / time.

Under LF, this is expected to be run once, constraining positions and velocities Under VV, this is expected to be run twice, once contraining velocities only, a second time constraining positions and velocities.

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