Gromacs
2020.1
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#include <gromacs/modularsimulator/forceelement.h>
Force element.
The force element manages the call to do_force(...)
Public Member Functions | |
ForceElement (StatePropagatorData *statePropagatorData, EnergyElement *energyElement, FreeEnergyPerturbationElement *freeEnergyPerturbationElement, bool isDynamicBox, FILE *fplog, const t_commrec *cr, const t_inputrec *inputrec, const MDAtoms *mdAtoms, t_nrnb *nrnb, t_forcerec *fr, t_fcdata *fcd, gmx_wallcycle *wcycle, MdrunScheduleWorkload *runScheduleWork, gmx_vsite_t *vsite, ImdSession *imdSession, pull_t *pull_work, gmx_enfrot *enforcedRotation) | |
Constructor. | |
void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) override |
Register force calculation for step / time. More... | |
void | elementSetup () override |
Check that we got the local topology. | |
void | elementTeardown () override |
No element teardown needed. | |
Public Member Functions inherited from gmx::ISimulatorElement | |
virtual | ~ISimulatorElement ()=default |
Standard virtual destructor. | |
Public Member Functions inherited from gmx::ITopologyHolderClient | |
virtual | ~ITopologyHolderClient ()=default |
Standard virtual destructor. | |
Public Member Functions inherited from gmx::INeighborSearchSignallerClient | |
virtual | ~INeighborSearchSignallerClient ()=default |
Standard virtual destructor. | |
Public Member Functions inherited from gmx::IEnergySignallerClient | |
virtual | ~IEnergySignallerClient ()=default |
Standard virtual destructor. | |
Additional Inherited Members |
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overridevirtual |
Register force calculation for step / time.
step | The step number |
time | The time |
registerRunFunction | Function allowing to register a run function |
Implements gmx::ISimulatorElement.