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gmx::ShellFCElement Class Referencefinal

#include <gromacs/modularsimulator/shellfcelement.h>

+ Inheritance diagram for gmx::ShellFCElement:
+ Collaboration diagram for gmx::ShellFCElement:

Description

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 &registerRunFunction) 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.
 
- 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.
 

Static Public Member Functions

static bool doShellsOrFlexConstraints (const gmx_mtop_t &mtop, int nflexcon)
 Whether either shells or flexible constraints are used.
 

Additional Inherited Members

Member Function Documentation

void gmx::ShellFCElement::scheduleTask ( Step  step,
Time  time,
const RegisterRunFunctionPtr registerRunFunction 
)
overridevirtual

Register shell / flex constraint calculation for step / time.

Parameters
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: