diff options
| -rw-r--r-- | include/tng_io.h | 13 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 13 |
2 files changed, 24 insertions, 2 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index f162bad..d7ebfb1 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -953,6 +953,19 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frames_get int64_t *n); /** + * @brief Set the number of particles, in the case no molecular system is used. + * @param tng_data is the trajectory of which to get the number of particles. + * @param n is the number of particles to use. + * @details When creating a molecular system the number of particles are set + * automatically. This should only be used when there is no molecular system + * specified or if the number of atoms needs to be overridden for some reason. + * @return TNG_SUCCESS (0) if succesful. + */ +tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set + (tng_trajectory_t tng_data, + const int64_t n); + +/** * @brief Get the current number of particles. * @param tng_data is the trajectory from which to get the number of particles. * @param n is pointing to a value set to the number of particles. diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 1bb6073..875e093 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -10040,9 +10040,18 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frames_get return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set + (tng_trajectory_t tng_data, + const int64_t n) +{ + tng_data->n_molecules = n; + + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_num_particles_get - (const tng_trajectory_t tng_data, - int64_t *n) + (const tng_trajectory_t tng_data, + int64_t *n) { tng_function_status stat; |