Gromacs
2024.4
|
#include <gromacs/modularsimulator/forceelement.h>
Force element.
The force element manages the call to either do_force(...) or relax_shell_flexcon(...)
Public Member Functions | |
ForceElement (StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, bool isVerbose, bool isDynamicBox, FILE *fplog, const t_commrec *cr, const t_inputrec *inputrec, const MDModulesNotifiers &mdModulesNotifiers, const MDAtoms *mdAtoms, t_nrnb *nrnb, t_forcerec *fr, gmx_wallcycle *wcycle, MdrunScheduleWorkload *runScheduleWork, VirtualSitesHandler *vsite, ImdSession *imdSession, pull_t *pull_work, Constraints *constr, const gmx_mtop_t &globalTopology, gmx_enfrot *enforcedRotation) | |
Constructor. | |
void | scheduleTask (Step step, Time time, const RegisterRunFunction ®isterRunFunction) override |
Register force calculation for step / time. More... | |
void | elementSetup () override |
Check that we got the local topology. | |
void | elementTeardown () override |
Print some final output. | |
DomDecCallback | registerDomDecCallback () override |
Callback on domain decomposition repartitioning. | |
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. | |
Public Member Functions inherited from gmx::IDomDecHelperClient | |
virtual | ~IDomDecHelperClient ()=default |
Standard virtual destructor. | |
Static Public Member Functions | |
static ISimulatorElement * | getElementPointerImpl (LegacySimulatorData *legacySimulatorData, ModularSimulatorAlgorithmBuilderHelper *builderHelper, StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, GlobalCommunicationHelper *globalCommunicationHelper, ObservablesReducer *observablesReducer) |
Factory method implementation. More... | |
Additional Inherited Members |
|
static |
Factory method implementation.
legacySimulatorData | Pointer allowing access to simulator level data |
builderHelper | ModularSimulatorAlgorithmBuilder helper object |
statePropagatorData | Pointer to the StatePropagatorData object |
energyData | Pointer to the EnergyData object |
freeEnergyPerturbationData | Pointer to the FreeEnergyPerturbationData object |
globalCommunicationHelper | Pointer to the GlobalCommunicationHelper object |
observablesReducer | Pointer to the ObservablesReducer object |
storeElement
|
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.