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gmx::ForceElement Class Referencefinal

#include <gromacs/modularsimulator/forceelement.h>

+ Inheritance diagram for gmx::ForceElement:
+ Collaboration diagram for gmx::ForceElement:


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)
void scheduleTask (Step step, Time time, const RegisterRunFunctionPtr &registerRunFunction) 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

Member Function Documentation

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

Register force calculation 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: