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gmx::ReferenceTemperatureManager Class Referencefinal

#include <gromacs/modularsimulator/referencetemperaturemanager.h>

Description

Object managing reference temperature changes.

The ReferenceTemperatureManager allows to change the reference temperatures of the temperature groups. Elements can register a callback if they need to be informed about changes.

The ReferenceTemperatureManager updates the inputrec. Elements might, however, have a copy of the reference temperature they need updated, or perform another action upon change of the reference temperature (e.g. velocity scaling or recalculating a temperature coupling integral).

Public Member Functions

 ReferenceTemperatureManager (gmx_ekindata_t *ekindata)
 Constructor.
 
void registerUpdateCallback (ReferenceTemperatureCallback referenceTemperatureCallback)
 Register a callback for reference temperature update.
 
void setReferenceTemperature (ArrayRef< const real > newReferenceTemperatures, ReferenceTemperatureChangeAlgorithm algorithm)
 Set reference temperatures (one per temperature group)
 

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