Gromacs
2020.2
|
#include <gromacs/modularsimulator/shellfcelement.h>
Shell & flex constraints element.
The ShellFCElement manages the call to relax_shell_flexcon(...)
Public Member Functions | |
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. | |
void | scheduleTask (Step step, Time time, const RegisterRunFunctionPtr ®isterRunFunction) override |
Register shell / flex constraint calculation for step / time. More... | |
void | elementSetup () override |
Check that we got the local topology. | |
void | elementTeardown () override |
Print some final output. | |
Static Public Member Functions | |
static bool | doShellsOrFlexConstraints (const gmx_mtop_t &mtop, int nflexcon) |
Whether either shells or flexible constraints are used. | |
|
overridevirtual |
Register shell / flex constraint calculation for step / time.
step | The step number |
time | The time |
registerRunFunction | Function allowing to register a run function |
Implements gmx::ISimulatorElement.