diff options
| -rw-r--r-- | include/tng_io.h | 17 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 23 |
2 files changed, 39 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. diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index b4a65ae..ef4d14a 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -5850,6 +5850,29 @@ tng_function_status tng_chain_name_set(tng_trajectory_t tng_data, return(TNG_SUCCESS); } +tng_function_status tng_chain_residue_find(tng_trajectory_t tng_data, + tng_chain_t chain, + const char *name, + tng_residue_t *residue) +{ + int i, n_residues; + + n_residues = chain->n_residues; + + for(i = 0; i < n_residues; i++) + { + *residue = &chain->residues[i]; + if(name[0] != 0 || strcmp(name, (*residue)->name) == 0) + { + return(TNG_SUCCESS); + } + } + + *residue = 0; + + return(TNG_FAILURE); +} + tng_function_status tng_chain_residue_add(tng_trajectory_t tng_data, tng_chain_t chain, const char *name, |