#include <gromacs/modularsimulator/shellfcelement.h>
Shell & flex constraints element.
The ShellFCElement manages the call to relax_shell_flexcon(...)
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| ShellFCElement (StatePropagatorData *statePropagatorData, EnergyElement *energyElement, FreeEnergyPerturbationElement *freeEnergyPerturbationElement, bool isVerbose, 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, Constraints *constr, const gmx_mtop_t *globalTopology, gmx_enfrot *enforcedRotation) |
| Constructor.
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void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) override |
| Register shell / flex constraint calculation for step / time. More...
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void | elementSetup () override |
| Check that we got the local topology.
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void | elementTeardown () override |
| Print some final output.
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virtual | ~ISimulatorElement ()=default |
| Standard virtual destructor.
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virtual | ~ITopologyHolderClient ()=default |
| Standard virtual destructor.
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virtual | ~INeighborSearchSignallerClient ()=default |
| Standard virtual destructor.
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virtual | ~IEnergySignallerClient ()=default |
| Standard virtual destructor.
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static bool | doShellsOrFlexConstraints (const gmx_mtop_t &mtop, int nflexcon) |
| Whether either shells or flexible constraints are used.
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Register shell / flex constraint calculation for step / time.
- Parameters
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step | The step number |
time | The time |
registerRunFunction | Function allowing to register a run function |
Implements gmx::ISimulatorElement.
The documentation for this class was generated from the following files: