diff options
Diffstat (limited to 'src/lib/tng_io.c')
| -rw-r--r-- | src/lib/tng_io.c | 18 |
1 files changed, 18 insertions, 0 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 1fcc7d9..364df13 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -7164,6 +7164,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_find TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); TNG_ASSERT(name, "TNG library: name must not be a NULL pointer."); + TNG_ASSERT(molecule, "TNG library: molecule must not be a NULL pointer."); n_molecules = tng_data->n_molecules; @@ -7184,6 +7185,23 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_find return(TNG_FAILURE); } +tng_function_status DECLSPECDLLEXPORT tng_molecule_of_index_get + (tng_trajectory_t tng_data, + int64_t index, + tng_molecule_t *molecule) +{ + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(molecule, "TNG library: molecule must not be a NULL pointer."); + + if(index >= tng_data->n_molecules) + { + *molecule = 0; + return(TNG_FAILURE); + } + *molecule = &tng_data->molecules[index]; + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find (tng_trajectory_t tng_data, tng_molecule_t molecule, |