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gmx::VRescaleThermostat Class Referencefinal

#include <gromacs/modularsimulator/vrescalethermostat.h>

+ Inheritance diagram for gmx::VRescaleThermostat:
+ Collaboration diagram for gmx::VRescaleThermostat:


Element implementing the v-rescale thermostat.

This element takes a callback to the propagator and updates the velocity scaling factor according to the v-rescale thermostat.

Public Member Functions

 VRescaleThermostat (int nstcouple, int offset, bool useFullStepKE, int64_t seed, int numTemperatureGroups, double couplingTimeStep, const real *referenceTemperature, const real *couplingTime, const real *numDegreesOfFreedom, EnergyElement *energyElement, ArrayRef< real > lambdaView, PropagatorCallbackPtr propagatorCallback, const t_state *globalState, t_commrec *cr, bool isRestart)
void scheduleTask (Step step, Time time, const RegisterRunFunctionPtr &registerRunFunction) override
 Register run function for step / time. More...
void elementSetup () override
 No element setup needed.
void elementTeardown () override
 No element teardown needed.
const std::vector< double > & thermostatIntegral () const
 Getter for the thermostatIntegral.
- Public Member Functions inherited from gmx::ISimulatorElement
virtual ~ISimulatorElement ()=default
 Standard virtual destructor.
- Public Member Functions inherited from gmx::ICheckpointHelperClient
virtual ~ICheckpointHelperClient ()=default
 Standard virtual destructor.

Additional Inherited Members

Member Function Documentation

void gmx::VRescaleThermostat::scheduleTask ( Step  step,
Time  time,
const RegisterRunFunctionPtr registerRunFunction 

Register run function for step / time.

stepThe step number
timeThe time
registerRunFunctionFunction allowing to register a run function

Implements gmx::ISimulatorElement.

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