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gmx::StatePropagatorData::ReferenceTemperatureHelper Class Reference

Description

Helper object to scale velocities according to reference temperature change.

Public Member Functions

 ReferenceTemperatureHelper (const t_inputrec *inputrec, StatePropagatorData *statePropagatorData, const t_mdatoms *mdatoms)
 Constructor.
 
void updateReferenceTemperature (ArrayRef< const real > temperatures, ReferenceTemperatureChangeAlgorithm gmx_unused algorithm)
 Update the reference temperature. More...
 

Member Function Documentation

void gmx::StatePropagatorData::ReferenceTemperatureHelper::updateReferenceTemperature ( ArrayRef< const real temperatures,
ReferenceTemperatureChangeAlgorithm gmx_unused  algorithm 
)
inline

Update the reference temperature.

Changing the reference temperature requires scaling the velocities, which is done here.

Parameters
temperaturesNew reference temperatures
algorithmThe algorithm which initiated the temperature update

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