diff options
| -rw-r--r-- | include/tng_io.h | 26 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 27 |
2 files changed, 50 insertions, 3 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 5c9557b..acf73cc 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -883,7 +883,7 @@ tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_set /** * @brief Get the current time per frame of the trajectory. * @param tng_data is the trajectory from which to get the time per frame. - * @param len is pointing to a value set to the time per frame. + * @param time is pointing to a value set to the time per frame. * @return TNG_SUCCESS (0) if successful. */ tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_get @@ -893,7 +893,7 @@ tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_get /** * @brief Set the time per frame of the trajectory. * @param tng_data is the trajectory of which to set the time per frame. - * @param len is the new time per frame. + * @param time is the new time per frame. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error * has occurred. */ @@ -1176,6 +1176,25 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set const int64_t cnt); /** + * @brief Find a molecule. + * @param tng_data is the trajectory data container containing the molecule. + * @param name is a string containing the name of the molecule. If name is empty + * only id will be used for finding the molecule. + * @param id is the id of the molecule to look for. If id is -1 only the name of + * the molecule will be used for finding the molecule. + * @param molecule is a pointer to the molecule if it was found - otherwise 0. + * @return TNG_SUCCESS (0) if the molecule is found or TNG_FAILURE (1) if the + * molecule is not found. + * @details If name is an empty string and id is -1 the first molecule will be + * found. + */ +tng_function_status DECLSPECDLLEXPORT tng_molecule_find + (tng_trajectory_t tng_data, + const char *name, + int64_t id, + tng_molecule_t *molecule); + +/** * @brief Find a chain in a molecule. * @param tng_data is the trajectory data container containing the molecule. * @param molecule is the molecule in which to search for the chain. @@ -1368,7 +1387,7 @@ tng_function_status DECLSPECDLLEXPORT tng_atom_type_set const char *new_type); /** - * @brief Get the molecume name of real particle number (number in mol system). + * @brief Get the molecule 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 @@ -1995,6 +2014,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get int64_t *n_particles, int64_t *n_values_per_frame, char *type); + /** * @brief Read and retrieve a vector (1D array) particle data, in a * specific interval. diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 805e7eb..e3a50f6 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -6951,6 +6951,33 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_molecule_find + (tng_trajectory_t tng_data, + const char *name, + int64_t nr, + tng_molecule_t *molecule) +{ + int i, n_molecules; + + n_molecules = tng_data->n_molecules; + + for(i = 0; i < n_molecules; i++) + { + *molecule = &tng_data->molecules[i]; + if(name[0] != 0 || strcmp(name, (*molecule)->name) == 0) + { + if(nr == -1 || nr == (*molecule)->id) + { + return(TNG_SUCCESS); + } + } + } + + *molecule = 0; + + return(TNG_FAILURE); +} + tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find (tng_trajectory_t tng_data, tng_molecule_t molecule, |