Gromacs
2024.4
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#include <gromacs/modularsimulator/referencetemperaturemanager.h>
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) | |