Gromacs
2020.2
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#include <gromacs/modularsimulator/parrinellorahmanbarostat.h>
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) | |
Constructor. | |
void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) 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. | |
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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.