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gmx::VRescaleTemperatureCoupling Class Referencefinal
+ 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 t_commrec gmx_unused *cr) override
 No data to write to checkpoint.
 
void readCheckpoint (std::optional< ReadCheckpointData > gmx_unused checkpointData, const t_commrec gmx_unused *cr) 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 t_commrec *cr)=0
 Write private data to checkpoint.
 
virtual void readCheckpoint (std::optional< ReadCheckpointData > checkpointData, const t_commrec *cr)=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: