diff options
| -rw-r--r-- | src/lib/tng_io.c | 33 |
1 files changed, 25 insertions, 8 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 07e8a28..271760d 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -7434,11 +7434,22 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set __FILE__, __LINE__); return(TNG_FAILURE); } - old_cnt = tng_data->molecule_cnt_list[index]; - tng_data->molecule_cnt_list[index] = cnt; + if(tng_data->var_num_atoms_flag == TNG_CONSTANT_N_ATOMS) + { + old_cnt = tng_data->molecule_cnt_list[index]; + tng_data->molecule_cnt_list[index] = cnt; - tng_data->n_particles += (cnt-old_cnt) * - tng_data->molecules[index].n_atoms; + tng_data->n_particles += (cnt-old_cnt) * + tng_data->molecules[index].n_atoms; + } + else + { + old_cnt = tng_data->current_trajectory_frame_set.molecule_cnt_list[index]; + tng_data->current_trajectory_frame_set.molecule_cnt_list[index] = cnt; + + tng_data->current_trajectory_frame_set.n_particles += (cnt-old_cnt) * + tng_data->molecules[index].n_atoms; + } return(TNG_SUCCESS); } @@ -10537,16 +10548,23 @@ tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set tng_chain_t chain; tng_residue_t res; tng_atom_t atom; - tng_function_status stat = TNG_SUCCESS; - int64_t diff, n_mod; + tng_function_status stat; + int64_t diff, n_mod, n_impl; TNG_ASSERT(n >= 0, "TNG library: The number of molecules must be >= 0"); diff = n - tng_data->n_particles; + stat = tng_molecule_find(tng_data, "TNG_IMPLICIT_MOL", -1, &mol); + if(stat == TNG_SUCCESS) + { + tng_molecule_cnt_get(tng_data, mol, &n_impl); + diff -= n_impl * mol->n_atoms; + } + if(diff == 0) { - return(stat); + return(TNG_SUCCESS); } else if(diff < 0) { @@ -10560,7 +10578,6 @@ tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set } else if(diff > 0) { - stat = tng_molecule_find(tng_data, "TNG_IMPLICIT_MOL", -1, &mol); if(stat != TNG_SUCCESS) { stat = tng_molecule_add(tng_data, |