diff options
Diffstat (limited to 'include')
| -rw-r--r-- | include/tng_io.h | 17 |
1 files changed, 16 insertions, 1 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index d1ce168..caa4d63 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -924,7 +924,7 @@ tng_function_status tng_molecule_cnt_set(tng_trajectory_t tng_data, /** * @brief Find a chain in a molecule. - * @param tng_data is the trajectory data container containing the molecule.. + * @param tng_data is the trajectory data container containing the molecule. * @param molecule is the molecule in which to search for the chain. * @param name is a string containing the name of the chain. If name is empty * only id will be used for finding the chain. @@ -969,6 +969,21 @@ tng_function_status tng_chain_name_set(tng_trajectory_t tng_data, const char *new_name); /** + * @brief Find a residue in a chain. + * @param tng_data is the trajectory data container containing the chain. + * @param chain is the chain in which to search for the residue. + * @param name is a string containing the name of the residue. + * @param residue is a pointer to the residue if it was found - otherwise 0. + * @return TNG_SUCCESS (0) if the residue is found or TNG_FAILURE (1) if the + * residue is not found. + * @details If name is an empty string the first residue will be found. + */ +tng_function_status tng_chain_residue_find(tng_trajectory_t tng_data, + tng_chain_t chain, + const char *name, + tng_residue_t *residue); + +/** * @brief Add a residue to a chain. * @param tng_data is the trajectory data container containing the chain.. * @param chain is the chain to add a residue to. |