diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/lib/tng_io.c | 35 |
1 files changed, 32 insertions, 3 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index ce1732c..f00810c 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -7429,6 +7429,37 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_bond_add return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_molecule_atom_find + (tng_trajectory_t tng_data, + tng_molecule_t molecule, + const char *name, + int64_t id, + tng_atom_t *atom) +{ + int64_t i, n_atoms; + (void)tng_data; + + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer."); + + n_atoms = molecule->n_atoms; + + for(i = 0; i < n_atoms; i++) + { + *atom = &molecule->atoms[i]; + if(name[0] != 0 || strcmp(name, (*atom)->name) == 0) + { + if(id == -1 || id == (*atom)->id) + { + return(TNG_SUCCESS); + } + } + } + + *atom = 0; + + return(TNG_FAILURE); +} + tng_function_status DECLSPECDLLEXPORT tng_chain_name_set (tng_trajectory_t tng_data, tng_chain_t chain, @@ -7437,7 +7468,6 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_name_set unsigned int len; (void)tng_data; - TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer."); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -7475,7 +7505,6 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_find int64_t i, n_residues; (void)tng_data; - TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); TNG_ASSERT(name, "TNG library: name must not be a NULL pointer."); n_residues = chain->n_residues; @@ -7732,7 +7761,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_alloc(const tng_trajectory_t } tng_molecule_init(tng_data, *molecule_p); - + return(TNG_SUCCESS); } |