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gmx::ParrinelloRahmanBarostat Class Referencefinal

#include <gromacs/modularsimulator/parrinellorahmanbarostat.h>

+ Inheritance diagram for gmx::ParrinelloRahmanBarostat:
+ Collaboration diagram for gmx::ParrinelloRahmanBarostat:


Element implementing the Parrinello-Rahman barostat.

This element

Public Member Functions

 ParrinelloRahmanBarostat (int nstpcouple, int offset, real couplingTimeStep, Step initStep, ArrayRef< rvec > scalingTensor, PropagatorCallbackPtr propagatorCallback, StatePropagatorData *statePropagatorData, EnergyElement *energyElement, FILE *fplog, const t_inputrec *inputrec, const MDAtoms *mdAtoms, 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
 Fix relative box shape.
void elementTeardown () override
 No element teardown needed.
const rvec * boxVelocities () const
 Getter for the box velocities.
- 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::ParrinelloRahmanBarostat::scheduleTask ( gmx::Step  step,
gmx::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: