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gmx::ParrinelloRahmanBarostat Class Referencefinal

#include <gromacs/modularsimulator/parrinellorahmanbarostat.h>

+ Inheritance diagram for gmx::ParrinelloRahmanBarostat:
+ Collaboration diagram for gmx::ParrinelloRahmanBarostat:


Element implementing the Parrinello-Rahman barostat.

This element

Public Member Functions

 ParrinelloRahmanBarostat (int nstpcouple, int offset, real couplingTimePeriod, Step initStep, StatePropagatorData *statePropagatorData, EnergyData *energyData, const MDLogger &mdlog, const t_inputrec *inputrec, const MDAtoms *mdAtoms)
void scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
 Register run function for step / time. More...
void elementSetup () override
 Fix relative box shape.
void elementTeardown () override
 No element teardown needed.
const rvecboxVelocities () const
 Getter for the box velocities.
void connectWithMatchingPropagator (const PropagatorConnection &connectionData, const PropagatorTag &propagatorTag)
 Connect this to propagator.
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::ICheckpointHelperClient
virtual ~ICheckpointHelperClient ()=default
 Standard virtual destructor.
- Public Member Functions inherited from gmx::IEnergySignallerClient
virtual ~IEnergySignallerClient ()=default
 Standard virtual destructor.

Static Public Member Functions

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

Additional Inherited Members

Member Function Documentation

ISimulatorElement * gmx::ParrinelloRahmanBarostat::getElementPointerImpl ( LegacySimulatorData legacySimulatorData,
ModularSimulatorAlgorithmBuilderHelper builderHelper,
StatePropagatorData statePropagatorData,
EnergyData energyData,
FreeEnergyPerturbationData gmx_unused freeEnergyPerturbationData,
GlobalCommunicationHelper gmx_unused globalCommunicationHelper,
ObservablesReducer observablesReducer,
Offset  offset,
const PropagatorTag propagatorTag 

Factory method implementation.

legacySimulatorDataPointer allowing access to simulator level data
builderHelperModularSimulatorAlgorithmBuilder helper object
statePropagatorDataPointer to the StatePropagatorData object
energyDataPointer to the EnergyData object
freeEnergyPerturbationDataPointer to the FreeEnergyPerturbationData object
globalCommunicationHelperPointer to the GlobalCommunicationHelper object
observablesReducerPointer to the ObservablesReducer object
propagatorTagTag of the propagator to connect to
offsetThe step offset at which the barostat is applied
Pointer to the element to be added. Element needs to have been stored using storeElement
void gmx::ParrinelloRahmanBarostat::scheduleTask ( Step  step,
Time  time,
const RegisterRunFunction registerRunFunction 

Register run function for step / time.

stepThe step number
timeThe time
registerRunFunctionFunction allowing to register a run function

Implements gmx::ISimulatorElement.

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