gmx::VRescaleTemperatureCoupling Class Reference

Inheritance diagram for gmx::VRescaleTemperatureCoupling:

Collaboration diagram for gmx::VRescaleTemperatureCoupling:

Description

Implements v-rescale temperature coupling.

Public Member Functions
real	apply (Step step, int temperatureGroup, real currentKineticEnergy, real gmx_unused currentTemperature, const TemperatureCouplingData &temperatureCouplingData) override
	Apply the v-rescale temperature control.
void	connectWithPropagator (const PropagatorConnection &connectionData, int numTemperatureGroups) override
	Connect with propagator - v-rescale only scales start step velocities.
void	writeCheckpoint (std::optional< WriteCheckpointData > gmx_unused checkpointData, const MpiComm gmx_unused &mpiComm) override
	No data to write to checkpoint.
void	readCheckpoint (std::optional< ReadCheckpointData > gmx_unused checkpointData, const MpiComm gmx_unused &mpiComm, gmx_domdec_t gmx_unused *dd) override
	No data to read from checkpoints.
real	updateReferenceTemperatureAndIntegral (int temperatureGroup, real gmx_unused newTemperature, ReferenceTemperatureChangeAlgorithm gmx_unused algorithm, const TemperatureCouplingData &temperatureCouplingData) override
	No changes needed.
	VRescaleTemperatureCoupling (int64_t seed)
	Constructor.
Public Member Functions inherited from gmx::ITemperatureCouplingImpl
virtual real	apply (Step step, int temperatureGroup, real currentKineticEnergy, real currentTemperature, const TemperatureCouplingData &temperatureCouplingData)=0
	Make a temperature control step. More...
virtual void	writeCheckpoint (std::optional< WriteCheckpointData > checkpointData, const MpiComm &mpiComm)=0
	Write private data to checkpoint.
virtual void	readCheckpoint (std::optional< ReadCheckpointData > checkpointData, const MpiComm &mpiComm, gmx_domdec_t *dd)=0
	Read private data from checkpoint.
virtual real	updateReferenceTemperatureAndIntegral (int temperatureGroup, real newTemperature, ReferenceTemperatureChangeAlgorithm algorithm, const TemperatureCouplingData &temperatureCouplingData)=0
	Update the reference temperature and update and return the temperature coupling integral.
virtual	~ITemperatureCouplingImpl ()=default
	Standard virtual destructor.

---

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

• src/gromacs/modularsimulator/velocityscalingtemperaturecoupling.cpp