*
* @tparam variable The constraining variable
*/
-template <ConstraintVariable variable>
+template<ConstraintVariable variable>
class ConstraintsElement final :
- public ISimulatorElement,
+ public ISimulatorElement,
public IEnergySignallerClient,
public ITrajectorySignallerClient,
public ILoggingSignallerClient
{
- public:
- //! Constructor
- ConstraintsElement(
- Constraints *constr,
- StatePropagatorData *statePropagatorData,
- EnergyElement *energyElement,
- FreeEnergyPerturbationElement *freeEnergyPerturbationElement,
- bool isMaster,
- FILE *fplog,
- const t_inputrec *inputrec,
- const t_mdatoms *mdAtoms);
+public:
+ //! Constructor
+ ConstraintsElement(Constraints* constr,
+ StatePropagatorData* statePropagatorData,
+ EnergyElement* energyElement,
+ FreeEnergyPerturbationElement* freeEnergyPerturbationElement,
+ bool isMaster,
+ FILE* fplog,
+ const t_inputrec* inputrec,
+ const t_mdatoms* mdAtoms);
- /*! \brief Register constraining function for step / time
- *
- * Under LF, this is expected to be run once, constraining positions and velocities
- * Under VV, this is expected to be run twice, once contraining velocities only,
- * a second time constraining positions and velocities.
- *
- * @param step The step number
- * @param time The time
- * @param registerRunFunction Function allowing to register a run function
- */
- void scheduleTask(
- Step step, Time time,
- const RegisterRunFunctionPtr ®isterRunFunction) override;
+ /*! \brief Register constraining function for step / time
+ *
+ * Under LF, this is expected to be run once, constraining positions and velocities
+ * Under VV, this is expected to be run twice, once contraining velocities only,
+ * a second time constraining positions and velocities.
+ *
+ * @param step The step number
+ * @param time The time
+ * @param registerRunFunction Function allowing to register a run function
+ */
+ void scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction) override;
- /*! \brief Performs inital constraining
- * \todo Should this rather happen at grompp time? Right position of this operation is currently
- * depending on the integrator algorithm (after domdec, before compute globals...),
- * so doing this earlier would be much more stable!
- */
- void elementSetup() override;
- //! No element teardown needed
- void elementTeardown() override {}
+ /*! \brief Performs inital constraining
+ * \todo Should this rather happen at grompp time? Right position of this operation is currently
+ * depending on the integrator algorithm (after domdec, before compute globals...),
+ * so doing this earlier would be much more stable!
+ */
+ void elementSetup() override;
+ //! No element teardown needed
+ void elementTeardown() override {}
- private:
- //! The actual constraining computation
- void apply(
- Step step,
- bool calculateVirial,
- bool writeLog,
- bool writeEnergy);
+private:
+ //! The actual constraining computation
+ void apply(Step step, bool calculateVirial, bool writeLog, bool writeEnergy);
- //! IEnergySignallerClient implementation
- SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
- //! ITrajectorySignallerClient implementation
- SignallerCallbackPtr registerTrajectorySignallerCallback(TrajectoryEvent event) override;
- //! ILoggingSignallerClient implementation
- SignallerCallbackPtr registerLoggingCallback() override;
+ //! IEnergySignallerClient implementation
+ SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
+ //! ITrajectorySignallerClient implementation
+ SignallerCallbackPtr registerTrajectorySignallerCallback(TrajectoryEvent event) override;
+ //! ILoggingSignallerClient implementation
+ SignallerCallbackPtr registerLoggingCallback() override;
- //! The next energy calculation step
- Step nextVirialCalculationStep_;
- //! The next energy writing step
- Step nextEnergyWritingStep_;
- //! The next logging step
- Step nextLogWritingStep_;
+ //! The next energy calculation step
+ Step nextVirialCalculationStep_;
+ //! The next energy writing step
+ Step nextEnergyWritingStep_;
+ //! The next logging step
+ Step nextLogWritingStep_;
- //! Whether we're master rank
- const bool isMasterRank_;
+ //! Whether we're master rank
+ const bool isMasterRank_;
- //! Pointer to the micro state
- StatePropagatorData *statePropagatorData_;
- //! Pointer to the energy element
- EnergyElement *energyElement_;
- //! Pointer to the free energy perturbation element (only for initial constraining)
- FreeEnergyPerturbationElement *freeEnergyPerturbationElement_;
+ //! Pointer to the micro state
+ StatePropagatorData* statePropagatorData_;
+ //! Pointer to the energy element
+ EnergyElement* energyElement_;
+ //! Pointer to the free energy perturbation element (only for initial constraining)
+ FreeEnergyPerturbationElement* freeEnergyPerturbationElement_;
- // Access to ISimulator data
- //! Handles constraints.
- Constraints *constr_;
- //! Handles logging.
- FILE *fplog_;
- //! Contains user input mdp options.
- const t_inputrec *inputrec_;
- //! Atom parameters for this domain.
- const t_mdatoms *mdAtoms_;
+ // Access to ISimulator data
+ //! Handles constraints.
+ Constraints* constr_;
+ //! Handles logging.
+ FILE* fplog_;
+ //! Contains user input mdp options.
+ const t_inputrec* inputrec_;
+ //! Atom parameters for this domain.
+ const t_mdatoms* mdAtoms_;
};
-} // namespace gmx
+} // namespace gmx
#endif // GMX_MODULARSIMULATOR_CONSTRAINTELEMENT_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff