diff options
Diffstat (limited to 'src/lib/tng_io.c')
| -rw-r--r-- | src/lib/tng_io.c | 152 |
1 files changed, 152 insertions, 0 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 708fc3d..47f215b 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -5471,6 +5471,110 @@ tng_function_status tng_molecule_name_of_particle_nr_get return(TNG_SUCCESS); } +tng_function_status tng_chain_name_of_particle_nr_get + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + int64_t cnt = 0, i, *molecule_cnt_list; + tng_molecule_t mol; + tng_atom_t atom; + tng_bool found = FALSE; + + if(tng_data->var_num_atoms_flag) + { + molecule_cnt_list = tng_data->current_trajectory_frame_set. + molecule_cnt_list; + } + else + { + molecule_cnt_list = tng_data->molecule_cnt_list; + } + + for(i = 0; i < tng_data->n_molecules; i++) + { + mol = &tng_data->molecules[i]; + if(cnt + mol->n_atoms * molecule_cnt_list[i] - 1 < nr) + { + cnt += mol->n_atoms * molecule_cnt_list[i]; + continue; + } + atom = &mol->atoms[nr % mol->n_atoms]; + found = TRUE; + break; + } + if(!found) + { + return(TNG_FAILURE); + } + if(!atom->residue || atom->residue->chain) + { + return(TNG_FAILURE); + } + + strncpy(name, atom->residue->chain->name, max_len - 1); + name[max_len - 1] = 0; + + if(strlen(atom->residue->chain->name) > max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + +tng_function_status tng_residue_name_of_particle_nr_get + (const tng_trajectory_t tng_data, + const int64_t nr, + char *name, + int max_len) +{ + int64_t cnt = 0, i, *molecule_cnt_list; + tng_molecule_t mol; + tng_atom_t atom; + tng_bool found = FALSE; + + if(tng_data->var_num_atoms_flag) + { + molecule_cnt_list = tng_data->current_trajectory_frame_set. + molecule_cnt_list; + } + else + { + molecule_cnt_list = tng_data->molecule_cnt_list; + } + + for(i = 0; i < tng_data->n_molecules; i++) + { + mol = &tng_data->molecules[i]; + if(cnt + mol->n_atoms * molecule_cnt_list[i] - 1 < nr) + { + cnt += mol->n_atoms * molecule_cnt_list[i]; + continue; + } + atom = &mol->atoms[nr % mol->n_atoms]; + found = TRUE; + break; + } + if(!found) + { + return(TNG_FAILURE); + } + if(!atom->residue) + { + return(TNG_FAILURE); + } + + strncpy(name, atom->residue->name, max_len - 1); + name[max_len - 1] = 0; + + if(strlen(atom->residue->name) > max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + tng_function_status tng_atom_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, @@ -5519,6 +5623,54 @@ tng_function_status tng_atom_name_of_particle_nr_get return(TNG_SUCCESS); } +tng_function_status tng_atom_type_of_particle_nr_get + (const tng_trajectory_t tng_data, + const int64_t nr, + char *type, + int max_len) +{ + int64_t cnt = 0, i, *molecule_cnt_list; + tng_molecule_t mol; + tng_atom_t atom; + tng_bool found = FALSE; + + if(tng_data->var_num_atoms_flag) + { + molecule_cnt_list = tng_data->current_trajectory_frame_set. + molecule_cnt_list; + } + else + { + molecule_cnt_list = tng_data->molecule_cnt_list; + } + + for(i = 0; i < tng_data->n_molecules; i++) + { + mol = &tng_data->molecules[i]; + if(cnt + mol->n_atoms * molecule_cnt_list[i] - 1 < nr) + { + cnt += mol->n_atoms * molecule_cnt_list[i]; + continue; + } + atom = &mol->atoms[nr % mol->n_atoms]; + found = TRUE; + break; + } + if(!found) + { + return(TNG_FAILURE); + } + + strncpy(type, atom->atom_type, max_len - 1); + type[max_len - 1] = 0; + + if(strlen(atom->atom_type) > max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + tng_function_status tng_particle_mapping_add (tng_trajectory_t tng_data, const int64_t num_first_particle, |