diff options
| -rw-r--r-- | include/tng_io.h | 20 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 51 |
2 files changed, 67 insertions, 4 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 4b91f7e..d1ce168 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -923,6 +923,26 @@ tng_function_status tng_molecule_cnt_set(tng_trajectory_t tng_data, int64_t cnt); /** + * @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. + * @param name is a string containing the name of the chain. If name is empty + * only id will be used for finding the chain. + * @param id is the id of the chain to look for. If id is -1 only the name of + * the chain will be used for finding the chain. + * @param chain is a pointer to the chain if it was found - otherwise 0. + * @return TNG_SUCCESS (0) if the chain is found or TNG_FAILURE (1) if the + * chain is not found. + * @details If name is an empty string and id is -1 the first chain will be + * found. + */ +tng_function_status tng_molecule_chain_find(tng_trajectory_t tng_data, + tng_molecule_t molecule, + const char *name, + int64_t id, + tng_chain_t *chain); + +/** * @brief Add a chain to a molecule. * @param tng_data is the trajectory data container containing the molecule.. * @param molecule is the molecule to add a chain to. diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 5f85d18..b4a65ae 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -24,7 +24,6 @@ #include "md5.h" - struct tng_bond { /** One of the atoms of the bond */ int64_t from_atom_id; @@ -5757,10 +5756,37 @@ tng_function_status tng_molecule_cnt_set(tng_trajectory_t tng_data, return(TNG_SUCCESS); } +tng_function_status tng_molecule_chain_find(tng_trajectory_t tng_data, + tng_molecule_t molecule, + const char *name, + int64_t id, + tng_chain_t *chain) +{ + int i, n_chains; + + n_chains = molecule->n_chains; + + for(i = 0; i < n_chains; i++) + { + *chain = &molecule->chains[i]; + if(name[0] != 0 || strcmp(name, (*chain)->name) == 0) + { + if(id == -1 || id == (*chain)->id) + { + return(TNG_SUCCESS); + } + } + } + + *chain = 0; + + return(TNG_FAILURE); +} + tng_function_status tng_molecule_chain_add(tng_trajectory_t tng_data, - tng_molecule_t molecule, - const char *name, - tng_chain_t *chain) + tng_molecule_t molecule, + const char *name, + tng_chain_t *chain) { tng_chain_t new_chains; @@ -11568,6 +11594,23 @@ tng_function_status tng_molecule_cnt_set_(tng_trajectory_t tng_data, return(tng_molecule_cnt_set(tng_data, molecule, *cnt)); } +tng_function_status tng_molecule_chain_find_(tng_trajectory_t tng_data, + tng_molecule_t molecule, + const char *name, + int64_t id, + tng_chain_t *chain, + int name_len) +{ + char *n = malloc(name_len + 1); + tng_function_status stat; + + strncpy(n, name, name_len); + n[name_len] = 0; + stat = tng_molecule_chain_find(tng_data, molecule, n, id, chain); + free(n); + return(stat); +} + tng_function_status tng_molecule_chain_add_(tng_trajectory_t tng_data, tng_molecule_t molecule, const char *name, |