Gromacs
2024.4
|
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. | |