diff options
Diffstat (limited to 'src/lib/tng_io.c')
| -rw-r--r-- | src/lib/tng_io.c | 76 |
1 files changed, 39 insertions, 37 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 271760d..4611037 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -10564,11 +10564,16 @@ tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set if(diff == 0) { + if(stat == TNG_SUCCESS) + { + stat = tng_molecule_cnt_set(tng_data, mol, 0); + return(stat); + } return(TNG_SUCCESS); } else if(diff < 0) { - fprintf(stderr, "TNG library: Already more particles than requested implicit "); + fprintf(stderr, "TNG library: Already more actual particles than requested implicit "); fprintf(stderr, "particle count.\n"); fprintf(stderr, "TNG library: Cannot set implicit particle count. %s: %d\n", __FILE__, __LINE__); @@ -10576,51 +10581,48 @@ tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set * implicit molecules? */ return(TNG_FAILURE); } - else if(diff > 0) + if(stat != TNG_SUCCESS) { + stat = tng_molecule_add(tng_data, + "TNG_IMPLICIT_MOL", + &mol); if(stat != TNG_SUCCESS) { - stat = tng_molecule_add(tng_data, - "TNG_IMPLICIT_MOL", - &mol); - if(stat != TNG_SUCCESS) - { - return(stat); - } - stat = tng_molecule_chain_add(tng_data, mol, "", &chain); - if(stat != TNG_SUCCESS) - { - return(stat); - } - stat = tng_chain_residue_add(tng_data, chain, "", &res); - if(stat != TNG_SUCCESS) - { - return(stat); - } - stat = tng_residue_atom_add(tng_data, res, "", "", &atom); - if(stat != TNG_SUCCESS) - { - return(stat); - } + return(stat); } - else + stat = tng_molecule_chain_add(tng_data, mol, "", &chain); + if(stat != TNG_SUCCESS) + { + return(stat); + } + stat = tng_chain_residue_add(tng_data, chain, "", &res); + if(stat != TNG_SUCCESS) + { + return(stat); + } + stat = tng_residue_atom_add(tng_data, res, "", "", &atom); + if(stat != TNG_SUCCESS) + { + return(stat); + } + } + else + { + if(mol->n_atoms > 1) { - if(mol->n_atoms != 1) + n_mod = diff % mol->n_atoms; + if(n_mod != 0) { - n_mod = diff % mol->n_atoms; - if(n_mod != 0) - { - fprintf(stderr, "TNG library: Number of atoms in implicit molecule "); - fprintf(stderr, "not compatible with requested implicit particle cnt.\n"); - fprintf(stderr, "TNG library: Cannot set implicit particle count. %s: %d\n", - __FILE__, __LINE__); - return(TNG_FAILURE); - } - diff /= mol->n_atoms; + fprintf(stderr, "TNG library: Number of atoms in implicit molecule "); + fprintf(stderr, "not compatible with requested implicit particle cnt.\n"); + fprintf(stderr, "TNG library: Cannot set implicit particle count. %s: %d\n", + __FILE__, __LINE__); + return(TNG_FAILURE); } + diff /= mol->n_atoms; } - stat = tng_molecule_cnt_set(tng_data, mol, diff); } + stat = tng_molecule_cnt_set(tng_data, mol, diff); return(stat); } |