diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/lib/tng_io.c | 194 |
1 files changed, 194 insertions, 0 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 121688d..d17d60b 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -6973,6 +6973,26 @@ static tng_function_status tng_frame_set_finalize // return(TNG_SUCCESS); // } */ + +tng_function_status tng_atom_name_get(tng_trajectory_t tng_data, + const tng_atom_t atom, + char *name, + const int max_len) +{ + (void) tng_data; + TNG_ASSERT(atom, "TNG library: atom must not be NULL"); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); + + strncpy(name, atom->name, max_len - 1); + name[max_len - 1] = 0; + + if(strlen(atom->name) > (unsigned int)max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, tng_atom_t atom, const char *new_name) @@ -7008,6 +7028,25 @@ tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, return(TNG_SUCCESS); } +tng_function_status tng_atom_type_get(tng_trajectory_t tng_data, + const tng_atom_t atom, + char *type, + const int max_len) +{ + (void) tng_data; + TNG_ASSERT(atom, "TNG library: atom must not be NULL"); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer"); + + strncpy(type, atom->atom_type, max_len - 1); + type[max_len - 1] = 0; + + if(strlen(atom->atom_type) > (unsigned int)max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + tng_function_status tng_atom_type_set(tng_trajectory_t tng_data, tng_atom_t atom, const char *new_type) @@ -7259,6 +7298,25 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_existing_add return(TNG_SUCCESS); } +tng_function_status tng_molecule_name_get(tng_trajectory_t tng_data, + const tng_molecule_t molecule, + char *name, + const int max_len) +{ + (void) tng_data; + TNG_ASSERT(molecule, "TNG library: molecule must not be NULL"); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); + + strncpy(name, molecule->name, max_len - 1); + name[max_len - 1] = 0; + + if(strlen(molecule->name) > (unsigned int)max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_molecule_name_set (tng_trajectory_t tng_data, tng_molecule_t molecule, @@ -7532,6 +7590,57 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_system_copy(tng_trajectory_t return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_molecule_chains_get + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, + tng_chain_t **chains, + int64_t *n) +{ + (void) tng_data; + TNG_ASSERT(molecule, "TNG library: molecule must not be NULL"); + TNG_ASSERT(chains, "TNG library: chains must not be a NULL pointer"); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); + + *chains = &molecule->chains; + *n = molecule->n_chains; + + return(TNG_SUCCESS); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_residues_get + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, + tng_residue_t **residues, + int64_t *n) +{ + (void) tng_data; + TNG_ASSERT(molecule, "TNG library: molecule must not be NULL"); + TNG_ASSERT(residues, "TNG library: residues must not be a NULL pointer"); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); + + *residues = &molecule->residues; + *n = molecule->n_residues; + + return(TNG_SUCCESS); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_atoms_get + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, + tng_atom_t **atoms, + int64_t *n) +{ + (void) tng_data; + TNG_ASSERT(molecule, "TNG library: molecule must not be NULL"); + TNG_ASSERT(atoms, "TNG library: atoms must not be a NULL pointer"); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); + + *atoms = &molecule->atoms; + *n = molecule->n_atoms; + + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find (tng_trajectory_t tng_data, tng_molecule_t molecule, @@ -7712,6 +7821,25 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_atom_find return(TNG_FAILURE); } +tng_function_status tng_chain_name_get(const tng_trajectory_t tng_data, + const tng_chain_t chain, + char *name, + const int max_len) +{ + (void) tng_data; + TNG_ASSERT(chain, "TNG library: chain must not be NULL"); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); + + strncpy(name, chain->name, max_len - 1); + name[max_len - 1] = 0; + + if(strlen(chain->name) > (unsigned int)max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_chain_name_set (tng_trajectory_t tng_data, tng_chain_t chain, @@ -7747,6 +7875,23 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_name_set return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_chain_residues_get + (const tng_trajectory_t tng_data, + const tng_chain_t chain, + tng_residue_t **residues, + int64_t *n) +{ + (void) tng_data; + TNG_ASSERT(chain, "TNG library: chain must not be NULL"); + TNG_ASSERT(residues, "TNG library: residues must not be a NULL pointer"); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); + + *residues = &chain->residues; + *n = chain->n_residues; + + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_chain_residue_find (tng_trajectory_t tng_data, tng_chain_t chain, @@ -7886,6 +8031,25 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_w_id_add return(stat); } +tng_function_status tng_residue_name_get(tng_trajectory_t tng_data, + const tng_residue_t residue, + char *name, + const int max_len) +{ + (void) tng_data; + TNG_ASSERT(residue, "TNG library: residue must not be NULL"); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); + + strncpy(name, residue->name, max_len - 1); + name[max_len - 1] = 0; + + if(strlen(residue->name) > (unsigned int)max_len - 1) + { + return(TNG_FAILURE); + } + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_residue_name_set(tng_trajectory_t tng_data, tng_residue_t residue, const char *new_name) @@ -7921,6 +8085,24 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_name_set(tng_trajectory_t tng_ return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_residue_atoms_get + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, + const tng_residue_t residue, + tng_atom_t **atoms, + int64_t *n) +{ + (void) tng_data; + TNG_ASSERT(residue, "TNG library: residue must not be NULL"); + TNG_ASSERT(atoms, "TNG library: atoms must not be a NULL pointer"); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); + + **atoms = &molecule->atoms[residue->atoms_offset]; + *n = residue->n_atoms; + + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_residue_atom_add (tng_trajectory_t tng_data, tng_residue_t residue, @@ -10273,6 +10455,18 @@ tng_function_status DECLSPECDLLEXPORT tng_num_particles_get return(TNG_SUCCESS); } +tng_function_status DECLSPECDLLEXPORT tng_num_particles_variable_get + (const tng_trajectory_t tng_data, + tng_variable_n_atoms_flag *variable) +{ + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(variable, "TNG library: variable must not be a NULL pointer"); + + *variable = tng_data->var_num_atoms_flag; + + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_num_molecule_types_get (const tng_trajectory_t tng_data, int64_t *n) |