gmx::ComputeGlobalsElement< algorithm > Class Template Reference

#include <gromacs/modularsimulator/computeglobalselement.h>

Inheritance diagram for gmx::ComputeGlobalsElement< algorithm >:

Collaboration diagram for gmx::ComputeGlobalsElement< algorithm >:

Description

template<ComputeGlobalsAlgorithm algorithm>
class gmx::ComputeGlobalsElement< algorithm >

Encapsulate the calls to compute_globals

This element aims at offering an interface to the legacy implementation which is compatible with the new simulator approach.

The element comes in 3 (templated) flavors: the leap-frog case, the first call during a velocity-verlet integrator, and the second call during a velocity-verlet integrator. In velocity verlet, the state at the beginning of the step corresponds to positions at time t velocities at time t - dt/2 The first velocity propagation (+dt/2) therefore actually corresponds to the previous step, bringing the state to the full timestep at time t. Most global reductions are made at this point. The second call is needed to correct the constraint virial after the second propagation of velocities (+dt/2) and of the positions (+dt).

Template Parameters

algorithm

The global reduction scheme

Public Member Functions
	ComputeGlobalsElement (StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, SimulationSignals *signals, int nstglobalcomm, FILE *fplog, const MDLogger &mdlog, t_commrec *cr, const t_inputrec *inputrec, const MDAtoms *mdAtoms, t_nrnb *nrnb, gmx_wallcycle *wcycle, t_forcerec *fr, const gmx_mtop_t &global_top, Constraints *constr, ObservablesReducer *observablesReducer)
	Constructor.
	~ComputeGlobalsElement () override
	Destructor.
void	elementSetup () override
	Element setup - first call to compute_globals. More...
void	scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
	Register run function for step / time. More...
void	elementTeardown () override
	No element teardown needed.
template<>
ISimulatorElement *	getElementPointerImpl (LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer)
template<>
ISimulatorElement *	getElementPointerImpl (LegacySimulatorData *simulator, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer)
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.

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<ComputeGlobalsAlgorithm algorithm>

void gmx::ComputeGlobalsElement< algorithm >::elementSetup ( )

overridevirtual

Element setup - first call to compute_globals.

Implements gmx::ISimulatorElement.

template<ComputeGlobalsAlgorithm algorithm>

static ISimulatorElement* gmx::ComputeGlobalsElement< algorithm >::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

Exceptions

std::bad_any_cast	on internal error in VelocityVerlet algorithm builder.
std::bad_alloc	when out of memory.

Returns

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

template<ComputeGlobalsAlgorithm algorithm>

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

overridevirtual

Register run function for step / time.

This registers the call to compute_globals when 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/computeglobalselement.h
• src/gromacs/modularsimulator/computeglobalselement.cpp