Inheritance diagram for gmx::ITemperatureCouplingImpl:

Description

Interface for temperature coupling implementations.

Public Member Functions
virtual void	connectWithPropagator (const PropagatorConnection &connectionData, int numTemperatureGroups)=0
	Allow access to the scaling vectors.

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.

Member Function Documentation

virtual real gmx::ITemperatureCouplingImpl::apply	(	Step	step,
		int	temperatureGroup,
		real	currentKineticEnergy,
		real	currentTemperature,
		const TemperatureCouplingData &	temperatureCouplingData
	)

pure virtual

Make a temperature control step.

Parameters

step	The current step
temperatureGroup	The current temperature group
currentKineticEnergy	The kinetic energy of the temperature group
currentTemperature	The temperature of the temperature group
temperatureCouplingData	Access to general temperature coupling data

Returns: The temperature coupling integral for the current temperature group

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