* steps. This allows elements to be aware of any changes before
* deciding what functionality they need to run.
*/
-class DomDecHelper final :
- public INeighborSearchSignallerClient
+class DomDecHelper final : public INeighborSearchSignallerClient
{
- public:
- //! Constructor
- DomDecHelper(
- bool isVerbose,
- int verbosePrintInterval,
- StatePropagatorData *statePropagatorData,
- TopologyHolder *topologyHolder,
- CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback,
- int nstglobalcomm,
- FILE *fplog,
- t_commrec *cr,
- const MDLogger &mdlog,
- Constraints *constr,
- t_inputrec *inputrec,
- MDAtoms *mdAtoms,
- t_nrnb *nrnb,
- gmx_wallcycle *wcycle,
- t_forcerec *fr,
- gmx_vsite_t *vsite,
- ImdSession *imdSession,
- pull_t *pull_work);
+public:
+ //! Constructor
+ DomDecHelper(bool isVerbose,
+ int verbosePrintInterval,
+ StatePropagatorData* statePropagatorData,
+ TopologyHolder* topologyHolder,
+ CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback,
+ int nstglobalcomm,
+ FILE* fplog,
+ t_commrec* cr,
+ const MDLogger& mdlog,
+ Constraints* constr,
+ t_inputrec* inputrec,
+ MDAtoms* mdAtoms,
+ t_nrnb* nrnb,
+ gmx_wallcycle* wcycle,
+ t_forcerec* fr,
+ gmx_vsite_t* vsite,
+ ImdSession* imdSession,
+ pull_t* pull_work);
- /*! \brief Run domain decomposition
- *
- * Does domain decomposition partitioning at neighbor searching steps
- *
- * @param step The step number
- * @param time The time
- */
- void run(Step step, Time time);
+ /*! \brief Run domain decomposition
+ *
+ * Does domain decomposition partitioning at neighbor searching steps
+ *
+ * @param step The step number
+ * @param time The time
+ */
+ void run(Step step, Time time);
- /*! \brief The initial domain decomposition partitioning
- *
- */
- void setup();
+ /*! \brief The initial domain decomposition partitioning
+ *
+ */
+ void setup();
- private:
- //! INeighborSearchSignallerClient implementation
- SignallerCallbackPtr registerNSCallback() override;
+private:
+ //! INeighborSearchSignallerClient implementation
+ SignallerCallbackPtr registerNSCallback() override;
- //! The next NS step
- Step nextNSStep_;
- //! Whether we're being verbose
- const bool isVerbose_;
- //! If we're being verbose, how often?
- const int verbosePrintInterval_;
- //! The global communication frequency
- const int nstglobalcomm_;
+ //! The next NS step
+ Step nextNSStep_;
+ //! Whether we're being verbose
+ const bool isVerbose_;
+ //! If we're being verbose, how often?
+ const int verbosePrintInterval_;
+ //! The global communication frequency
+ const int nstglobalcomm_;
- //! Pointer to the micro state
- StatePropagatorData *statePropagatorData_;
- //! Pointer to the topology
- TopologyHolder *topologyHolder_;
- //! Pointer to the ComputeGlobalsHelper object - to ask for # of bonded interaction checking
- CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback_;
+ //! Pointer to the micro state
+ StatePropagatorData* statePropagatorData_;
+ //! Pointer to the topology
+ TopologyHolder* topologyHolder_;
+ //! Pointer to the ComputeGlobalsHelper object - to ask for # of bonded interaction checking
+ CheckBondedInteractionsCallbackPtr checkBondedInteractionsCallback_;
- // Access to ISimulator data
- //! Handles logging.
- FILE *fplog_;
- //! Handles communication.
- t_commrec *cr_;
- //! Handles logging.
- const MDLogger &mdlog_;
- //! Handles constraints.
- Constraints *constr_;
- //! Contains user input mdp options.
- t_inputrec *inputrec_;
- //! Atom parameters for this domain.
- MDAtoms *mdAtoms_;
- //! Manages flop accounting.
- t_nrnb *nrnb_;
- //! Manages wall cycle accounting.
- gmx_wallcycle *wcycle_;
- //! Parameters for force calculations.
- t_forcerec *fr_;
- //! Handles virtual sites.
- gmx_vsite_t *vsite_;
- //! The Interactive Molecular Dynamics session.
- ImdSession *imdSession_;
- //! The pull work object.
- pull_t *pull_work_;
+ // Access to ISimulator data
+ //! Handles logging.
+ FILE* fplog_;
+ //! Handles communication.
+ t_commrec* cr_;
+ //! Handles logging.
+ const MDLogger& mdlog_;
+ //! Handles constraints.
+ Constraints* constr_;
+ //! Contains user input mdp options.
+ t_inputrec* inputrec_;
+ //! Atom parameters for this domain.
+ MDAtoms* mdAtoms_;
+ //! Manages flop accounting.
+ t_nrnb* nrnb_;
+ //! Manages wall cycle accounting.
+ gmx_wallcycle* wcycle_;
+ //! Parameters for force calculations.
+ t_forcerec* fr_;
+ //! Handles virtual sites.
+ gmx_vsite_t* vsite_;
+ //! The Interactive Molecular Dynamics session.
+ ImdSession* imdSession_;
+ //! The pull work object.
+ pull_t* pull_work_;
};
//! \}
-} // namespace gmx
+} // namespace gmx
#endif // GMX_MODULARSIMULATOR_DOMDECHELPER_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff