diff options
Diffstat (limited to 'include')
| -rw-r--r-- | include/tng_io.h | 26 |
1 files changed, 19 insertions, 7 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 107e2d0..c6c961d 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -1141,7 +1141,7 @@ tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get */ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_list_get (const tng_trajectory_t tng_data, - int64_t *mol_cnt_list); + int64_t **mol_cnt_list); /** * @brief Get the exponential used for distances in the trajectory. @@ -2705,13 +2705,25 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecules_get int64_t **molecule_cnt_list, tng_molecule_t **mols); + +/** + * @brief High-level function for adding a molecule to the mol system. + * @param tng_data is the trajectory containing the mol system. + * @param name is the name of the molecule to add. + * @param cnt is the count of the molecule. + * @param mol is set to point to the newly created molecule. + * @pre \code name != 0 \endcode The pointer to the name must not be a + * NULL pointer. + * @pre \code cnt >= 0 \endcode The requested count must be >= 0. + * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error + * has occured or TNG_CRITICAL (2) if a major error has occured. + */ +tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecule_add + (tng_trajectory_t tng_data, + const char *name, + const int64_t cnt, + tng_molecule_t *mol); /* -// tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecule_add -// (tng_trajectory_t tng_data, -// const char *name, -// const int64_t cnt, -// tng_molecule_t *mol); -// // tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_get // (tng_trajectory_t tng_data, // const tng_molecule_t mol, |