diff options
Diffstat (limited to 'src/lib')
| -rw-r--r-- | src/lib/tng_io.c | 12 |
1 files changed, 9 insertions, 3 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index f065aff..30daf66 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -5982,6 +5982,7 @@ tng_function_status tng_molecule_chain_find(tng_trajectory_t tng_data, return(TNG_FAILURE); } +/* FIXME: For v. 2 the chain nr should also be possible to specify. */ tng_function_status tng_molecule_chain_add(tng_trajectory_t tng_data, tng_molecule_t molecule, const char *name, @@ -6010,11 +6011,12 @@ tng_function_status tng_molecule_chain_add(tng_trajectory_t tng_data, tng_chain_name_set(tng_data, *chain, name); (*chain)->molecule = molecule; - (*chain)->id = molecule->n_chains; (*chain)->n_residues = 0; molecule->n_chains++; + (*chain)->id = molecule->n_chains; + return(TNG_SUCCESS); } @@ -6076,6 +6078,7 @@ tng_function_status tng_chain_residue_find(tng_trajectory_t tng_data, return(TNG_FAILURE); } +/* FIXME: For v. 2 the residue nr should also be possible to specify. */ tng_function_status tng_chain_residue_add(tng_trajectory_t tng_data, tng_chain_t chain, const char *name, @@ -6144,13 +6147,14 @@ tng_function_status tng_chain_residue_add(tng_trajectory_t tng_data, tng_residue_name_set(tng_data, *residue, name); (*residue)->chain = chain; - (*residue)->id = chain->n_residues; (*residue)->n_atoms = 0; (*residue)->atoms = 0; chain->n_residues++; molecule->n_residues++; + (*residue)->id = chain->n_residues; + return(TNG_SUCCESS); } @@ -6185,6 +6189,7 @@ tng_function_status tng_residue_name_set(tng_trajectory_t tng_data, return(TNG_SUCCESS); } +/* FIXME: For v. 2 the atom nr should also be possible to specify. */ tng_function_status tng_residue_atom_add(tng_trajectory_t tng_data, tng_residue_t residue, const char *atom_name, @@ -6255,11 +6260,12 @@ tng_function_status tng_residue_atom_add(tng_trajectory_t tng_data, tng_atom_type_set(tng_data, *atom, atom_type); (*atom)->residue = residue; - (*atom)->id = molecule->n_atoms; residue->n_atoms++; molecule->n_atoms++; + (*atom)->id = molecule->n_atoms; + return(TNG_SUCCESS); } |