* \todo Develop this into a module solely providing a file handler to
* modules for checkpoint reading and writing.
*/
-class CheckpointHelper final :
- public ILastStepSignallerClient,
- public ISimulatorElement
+class CheckpointHelper final : public ILastStepSignallerClient, public ISimulatorElement
{
- public:
- //! Constructor
- CheckpointHelper(
- std::vector<ICheckpointHelperClient*> clients,
- std::unique_ptr<CheckpointHandler> checkpointHandler,
- int initStep,
- TrajectoryElement *trajectoryElement,
- int globalNumAtoms,
- FILE *fplog,
- t_commrec *cr,
- ObservablesHistory *observablesHistory,
- gmx_walltime_accounting *walltime_accounting,
- t_state *state_global,
- bool writeFinalCheckpoint);
-
- /*! \brief Run checkpointing
- *
- * Sets signal and / or performs checkpointing at neighbor searching steps
- *
- * @param step The step number
- * @param time The time
- */
- void run(Step step, Time time);
-
- /*! \brief Register run function for step / time
- *
- * Performs checkpointing at the last step. This is part of the element call
- * list, as the checkpoint helper need to be able to react to the last step
- * being signalled.
- *
- * @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;
-
- //! No element setup needed
- void elementSetup() override {}
- //! No element teardown needed
- void elementTeardown() override {}
-
- private:
- //! List of checkpoint clients
- std::vector<ICheckpointHelperClient*> clients_;
-
- //! The checkpoint handler
- std::unique_ptr<CheckpointHandler> checkpointHandler_;
-
- //! The first step of the simulation
- const Step initStep_;
- //! The last step of the simulation
- Step lastStep_;
- //! The total number of atoms
- const int globalNumAtoms_;
- //! Whether a checkpoint is written on the last step
- const bool writeFinalCheckpoint_;
-
- //! ILastStepSignallerClient implementation
- SignallerCallbackPtr registerLastStepCallback() override;
-
- //! The actual checkpoint writing function
- void writeCheckpoint(Step step, Time time);
-
- //! Pointer to the trajectory element - to use file pointer
- TrajectoryElement *trajectoryElement_;
-
- //! A local t_state object to gather data in
- //! {
- std::unique_ptr<t_state> localState_;
- t_state *localStateInstance_;
- //! }
-
- // Access to ISimulator data
- //! Handles logging.
- FILE *fplog_;
- //! Handles communication.
- t_commrec *cr_;
- //! History of simulation observables.
- ObservablesHistory *observablesHistory_;
- //! Manages wall time accounting.
- gmx_walltime_accounting *walltime_accounting_;
- //! Full simulation state (only non-nullptr on master rank).
- t_state *state_global_;
+public:
+ //! Constructor
+ CheckpointHelper(std::vector<ICheckpointHelperClient*> clients,
+ std::unique_ptr<CheckpointHandler> checkpointHandler,
+ int initStep,
+ TrajectoryElement* trajectoryElement,
+ int globalNumAtoms,
+ FILE* fplog,
+ t_commrec* cr,
+ ObservablesHistory* observablesHistory,
+ gmx_walltime_accounting* walltime_accounting,
+ t_state* state_global,
+ bool writeFinalCheckpoint);
+
+ /*! \brief Run checkpointing
+ *
+ * Sets signal and / or performs checkpointing at neighbor searching steps
+ *
+ * @param step The step number
+ * @param time The time
+ */
+ void run(Step step, Time time);
+
+ /*! \brief Register run function for step / time
+ *
+ * Performs checkpointing at the last step. This is part of the element call
+ * list, as the checkpoint helper need to be able to react to the last step
+ * being signalled.
+ *
+ * @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;
+
+ //! No element setup needed
+ void elementSetup() override {}
+ //! No element teardown needed
+ void elementTeardown() override {}
+
+private:
+ //! List of checkpoint clients
+ std::vector<ICheckpointHelperClient*> clients_;
+
+ //! The checkpoint handler
+ std::unique_ptr<CheckpointHandler> checkpointHandler_;
+
+ //! The first step of the simulation
+ const Step initStep_;
+ //! The last step of the simulation
+ Step lastStep_;
+ //! The total number of atoms
+ const int globalNumAtoms_;
+ //! Whether a checkpoint is written on the last step
+ const bool writeFinalCheckpoint_;
+
+ //! ILastStepSignallerClient implementation
+ SignallerCallbackPtr registerLastStepCallback() override;
+
+ //! The actual checkpoint writing function
+ void writeCheckpoint(Step step, Time time);
+
+ //! Pointer to the trajectory element - to use file pointer
+ TrajectoryElement* trajectoryElement_;
+
+ //! A local t_state object to gather data in
+ //! {
+ std::unique_ptr<t_state> localState_;
+ t_state* localStateInstance_;
+ //! }
+
+ // Access to ISimulator data
+ //! Handles logging.
+ FILE* fplog_;
+ //! Handles communication.
+ t_commrec* cr_;
+ //! History of simulation observables.
+ ObservablesHistory* observablesHistory_;
+ //! Manages wall time accounting.
+ gmx_walltime_accounting* walltime_accounting_;
+ //! Full simulation state (only non-nullptr on master rank).
+ t_state* state_global_;
};
-} // namespace gmx
+} // namespace gmx
#endif // GMX_MODULARSIMULATOR_CHECKPOINTHELPER_H
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff