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gmx::AndersenTemperatureCoupling Class Referencefinal

#include <gromacs/modularsimulator/andersentemperaturecoupling.h>

+ Inheritance diagram for gmx::AndersenTemperatureCoupling:
+ Collaboration diagram for gmx::AndersenTemperatureCoupling:

Description

Element implementing the Andersen thermostat.

Public Member Functions

 AndersenTemperatureCoupling (double simulationTimestep, bool doMassive, int64_t seed, ArrayRef< const real > referenceTemperature, ArrayRef< const real > couplingTime, StatePropagatorData *statePropagatorData, const MDAtoms *mdAtoms, const t_commrec *cr)
 Constructor.
 
void scheduleTask (Step step, Time time, const RegisterRunFunction &registerRunFunction) override
 Register run function for step / time. More...
 
void elementSetup () override
 Sanity check at setup time.
 
void elementTeardown () override
 No element teardown needed.
 
int frequency () const
 Returns the frequency at which temperature coupling is performed.
 
- Public Member Functions inherited from gmx::ISimulatorElement
virtual ~ISimulatorElement ()=default
 Standard virtual destructor.
 

Static Public Member Functions

static ISimulatorElementgetElementPointerImpl (LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer)
 Factory method implementation. More...
 

Member Function Documentation

ISimulatorElement * gmx::AndersenTemperatureCoupling::getElementPointerImpl ( LegacySimulatorData legacySimulatorData,
ModularSimulatorAlgorithmBuilderHelper builderHelper,
StatePropagatorData statePropagatorData,
EnergyData energyData,
FreeEnergyPerturbationData freeEnergyPerturbationData,
GlobalCommunicationHelper globalCommunicationHelper,
ObservablesReducer observablesReducer 
)
static

Factory method implementation.

Parameters
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
Returns
Pointer to the element to be added. Element needs to have been stored using storeElement
void gmx::AndersenTemperatureCoupling::scheduleTask ( Step  step,
Time  time,
const RegisterRunFunction registerRunFunction 
)
overridevirtual

Register run function for step / time.

Parameters
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: