struct MdModulesCheckpointReadingDataOnMaster
{
//! The data of the MdModules that is stored in the checkpoint file
- const KeyValueTreeObject &checkpointedData_;
+ const KeyValueTreeObject& checkpointedData_;
//! The version of the read ceckpoint file
- int checkpointFileVersion_;
+ int checkpointFileVersion_;
};
/*! \libinternal
struct MdModulesCheckpointReadingBroadcast
{
//! The communication record
- const t_commrec &cr_;
+ const t_commrec& cr_;
//! The version of the read file version
- int checkpointFileVersion_;
+ int checkpointFileVersion_;
};
/*! \libinternal \brief Writing the MdModules data to a checkpoint file.
//! Builder for the Key-Value-Tree to store the MdModule checkpoint data
KeyValueTreeObjectBuilder builder_;
//! The version of the read file version
- int checkpointFileVersion_;
+ int checkpointFileVersion_;
};
} // namespace gmx
struct CheckpointHeaderContents
{
//! Version of checkpoint file read from disk.
- int file_version;
+ int file_version;
//! Version string.
- char version[CPTSTRLEN];
+ char version[CPTSTRLEN];
//! Deprecated string for time.
- char btime_UNUSED[CPTSTRLEN];
+ char btime_UNUSED[CPTSTRLEN];
//! Deprecated string for user.
- char buser_UNUSED[CPTSTRLEN];
+ char buser_UNUSED[CPTSTRLEN];
//! Deprecated string for host.
- char bhost_UNUSED[CPTSTRLEN];
+ char bhost_UNUSED[CPTSTRLEN];
//! Value for precision.
- int double_prec;
+ int double_prec;
//! Program string.
- char fprog[CPTSTRLEN];
+ char fprog[CPTSTRLEN];
//! Time string.
- char ftime[CPTSTRLEN];
+ char ftime[CPTSTRLEN];
//! Which integrator is in use.
- int eIntegrator;
+ int eIntegrator;
//! Which part of the simulation this is.
- int simulation_part;
+ int simulation_part;
//! Which step the checkpoint is at.
- int64_t step;
+ int64_t step;
//! Current simulation time.
- double t;
+ double t;
//! Number of nodes used for simulation,
- int nnodes;
+ int nnodes;
//! Domain decomposition settings?
- ivec dd_nc;
+ ivec dd_nc;
//! Number of separate PME ranks.
- int npme;
+ int npme;
//! Number of atoms.
- int natoms;
+ int natoms;
//! Number of temperature coupling groups.
- int ngtc;
+ int ngtc;
//! Number of Nose-Hoover pressure coupling chains.
- int nnhpres;
+ int nnhpres;
//! Length of Nose-Hoover chains.
- int nhchainlength;
+ int nhchainlength;
//! Current FEP lambda state.
- int nlambda;
+ int nlambda;
//! Current state flags.
- int flags_state;
+ int flags_state;
//! Flags for kinetic energy.
- int flags_eks;
+ int flags_eks;
//! Flags for energy history.
- int flags_enh;
+ int flags_enh;
//! Flags for pull history.
- int flagsPullHistory;
+ int flagsPullHistory;
//! Flags for mystery history.
- int flags_dfh;
+ int flags_dfh;
//! Flags for AWH history.
- int flags_awhh;
+ int flags_awhh;
//! Essential dynamics states.
- int nED;
+ int nED;
//! Enum for coordinate swapping.
- int eSwapCoords;
+ int eSwapCoords;
};
/* Write a checkpoint to <fn>.cpt
* Appends the _step<step>.cpt with bNumberAndKeep,
* otherwise moves the previous <fn>.cpt to <fn>_prev.cpt
*/
-void write_checkpoint(const char *fn, gmx_bool bNumberAndKeep,
- FILE *fplog, const t_commrec *cr,
- ivec domdecCells, int nppnodes,
- int eIntegrator, int simulation_part,
- gmx_bool bExpanded, int elamstats,
- int64_t step, double t,
- t_state *state, ObservablesHistory *observablesHistory,
- const gmx::MdModulesNotifier ¬ifier);
+void write_checkpoint(const char* fn,
+ gmx_bool bNumberAndKeep,
+ FILE* fplog,
+ const t_commrec* cr,
+ ivec domdecCells,
+ int nppnodes,
+ int eIntegrator,
+ int simulation_part,
+ gmx_bool bExpanded,
+ int elamstats,
+ int64_t step,
+ double t,
+ t_state* state,
+ ObservablesHistory* observablesHistory,
+ const gmx::MdModulesNotifier& notifier);
/* Loads a checkpoint from fn for run continuation.
* Generates a fatal error on system size mismatch.
* but not the state itself.
* With reproducibilityRequested warns about version, build, #ranks differences.
*/
-void load_checkpoint(const char *fn, t_fileio *logfio,
- const t_commrec *cr, const ivec dd_nc,
- t_inputrec *ir, t_state *state,
- ObservablesHistory *observablesHistory,
- gmx_bool reproducibilityRequested,
- const gmx::MdModulesNotifier &mdModulesNotifier);
+void load_checkpoint(const char* fn,
+ t_fileio* logfio,
+ const t_commrec* cr,
+ const ivec dd_nc,
+ t_inputrec* ir,
+ t_state* state,
+ ObservablesHistory* observablesHistory,
+ gmx_bool reproducibilityRequested,
+ const gmx::MdModulesNotifier& mdModulesNotifier);
/* Read everything that can be stored in t_trxframe from a checkpoint file */
-void read_checkpoint_trxframe(struct t_fileio *fp, t_trxframe *fr);
+void read_checkpoint_trxframe(struct t_fileio* fp, t_trxframe* fr);
/* Print the complete contents of checkpoint file fn to out */
-void list_checkpoint(const char *fn, FILE *out);
+void list_checkpoint(const char* fn, FILE* out);
/*!\brief Read simulation step and part from a checkpoint file
*
*
* The output variables will both contain 0 if filename is NULL, the file
* does not exist, or is not readable. */
-void read_checkpoint_part_and_step(const char *filename,
- int *simulation_part,
- int64_t *step);
+void read_checkpoint_part_and_step(const char* filename, int* simulation_part, int64_t* step);
/*!\brief Return header information from an open checkpoint file.
*
* \param[in] fp Handle to open checkpoint file
* \param[out] outputfiles Container of output file names from the previous run. */
CheckpointHeaderContents
-read_checkpoint_simulation_part_and_filenames(t_fileio *fp,
- std::vector<gmx_file_position_t> *outputfiles);
+read_checkpoint_simulation_part_and_filenames(t_fileio* fp, std::vector<gmx_file_position_t>* outputfiles);
#endif
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