Gromacs
2020.2
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#include <gromacs/modularsimulator/vrescalethermostat.h>
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) | |
Constructor. | |
void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) 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. | |
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overridevirtual |
Register run function for step / time.
step | The step number |
time | The time |
registerRunFunction | Function allowing to register a run function |
Implements gmx::ISimulatorElement.