Gromacs
2021-beta2-UNCHECKED
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Interface for temperature coupling implementations.
Public Member Functions | |
virtual void | connectWithPropagator (const PropagatorThermostatConnection &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 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 | ~ITemperatureCouplingImpl ()=default |
Standard virtual destructor. | |
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pure virtual |
Make a temperature control step.
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 |
Implemented in gmx::BerendsenTemperatureCoupling, and gmx::VRescaleTemperatureCoupling.