diff options
| -rw-r--r-- | include/tng_io.h | 13 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 12 |
2 files changed, 25 insertions, 0 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 6ce98d0..50eb3dd 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -1145,6 +1145,19 @@ tng_function_status DECLSPECDLLEXPORT tng_num_particles_get int64_t *n); /** + * @brief Get the number of molecule types (length of tng_data->molecules). + * @param tng_data is the trajectory from which to get the number of molecules. + * @param n is pointing to a value set to the number of molecule types. + * @pre \code tng_data != 0 \endcode The trajectory container (tng_data) + * must be initialised before using it. + * @pre \code n != 0 \endcode The pointer to n must not be a NULL pointer. + * @return TNG_SUCCESS (0) if successful. + */ +tng_function_status DECLSPECDLLEXPORT tng_num_molecules_types_get + (const tng_trajectory_t tng_data, + int64_t *n); + +/** * @brief Get the current total number of molecules. * @param tng_data is the trajectory from which to get the number of molecules. * @param n is pointing to a value set to the number of molecules. diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 364df13..850c4ef 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -9849,6 +9849,18 @@ tng_function_status DECLSPECDLLEXPORT tng_num_particles_get return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_num_molecule_types_get + (const tng_trajectory_t tng_data, + int64_t *n) +{ + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); + + *n = tng_data->n_molecules; + + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get (const tng_trajectory_t tng_data, int64_t *n) |