diff options
Diffstat (limited to 'src/lib/tng_io.h')
-rw-r--r-- | src/lib/tng_io.h | 48 |
1 files changed, 48 insertions, 0 deletions
diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h index 8bda250..c00abc0 100644 --- a/src/lib/tng_io.h +++ b/src/lib/tng_io.h @@ -1317,6 +1317,54 @@ tng_function_status tng_atom_type_set_(tng_trajectory_t tng_data, } /** + * @brief Get the molecume name of real particle number (number in mol system). + * @param tng_data is the trajectory data container containing the atom. + * @param nr is the real number of the particle in the molecular system. + * @param name is a string, which is set to the name of the molecule. Memory + * must be reserved beforehand. + * @param max_len is the maximum length of name. + * @return TNG_SUCCESS (0) if successful or TNG_FAILURE (!) if a minor error + * has occured. + */ +tng_function_status tng_molecule_name_of_particle_nr_get + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len); +tng_function_status tng_molecule_name_of_particle_nr_get_ + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + return(tng_molecule_name_of_particle_nr_get(tng_data, nr, name, max_len)); +} + +/** + * @brief Get the atom name of real particle number (number in mol system). + * @param tng_data is the trajectory data container containing the atom. + * @param nr is the real number of the particle in the molecular system. + * @param name is a string, which is set to the name of the atom. Memory + * must be reserved beforehand. + * @param max_len is the maximum length of name. + * @return TNG_SUCCESS (0) if successful or TNG_FAILURE (!) if a minor error + * has occured. + */ +tng_function_status tng_atom_name_of_particle_nr_get + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len); +tng_function_status tng_atom_name_of_particle_nr_get_ + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + return(tng_atom_name_of_particle_nr_get(tng_data, nr, name, max_len)); +} + +/** * @brief Add a particle mapping table. * @details Each particle mapping table will be written as a separate block, * followed by the data blocks for the corresponding particles. In most cases |