diff options
| -rw-r--r-- | include/tng_io.h | 5 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 16 |
2 files changed, 16 insertions, 5 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 660ddfc..3c20240 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -1442,7 +1442,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_w_id_add /** * @brief Add an existing molecule (from a molecule container) to the trajectory. * @param tng_data is the trajectory data container containing the block.. - * @param molecule is the molecule to add to the trajectory. + * @param molecule is a pointer to the molecule to add to the trajectory and will + * afterwards point to the molecule in the trajectory. * @pre \code tng_data != 0 \endcode The trajectory container (tng_data) * must be initialised before using it. * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major error @@ -1450,7 +1451,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_w_id_add */ tng_function_status DECLSPECDLLEXPORT tng_molecule_existing_add (tng_trajectory_t tng_data, - tng_molecule_t molecule); + tng_molecule_t *molecule); /** * @brief Set the name of a molecule. diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index f00810c..d224679 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -7069,10 +7069,10 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_w_id_add tng_function_status DECLSPECDLLEXPORT tng_molecule_existing_add (tng_trajectory_t tng_data, - tng_molecule_t molecule) + tng_molecule_t *molecule_p) { tng_bool found_id = TNG_TRUE; - tng_molecule_t new_molecules; + tng_molecule_t new_molecules, molecule; int64_t *new_molecule_cnt_list, i, id; TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -7125,6 +7125,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_existing_add return(TNG_CRITICAL); } + molecule = *molecule_p; + tng_data->molecules = new_molecules; tng_data->molecule_cnt_list = new_molecule_cnt_list; @@ -7132,6 +7134,12 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_existing_add tng_data->molecule_cnt_list[tng_data->n_molecules] = 0; + free(*molecule_p); + + molecule = &new_molecules[tng_data->n_molecules]; + + *molecule_p = molecule; + molecule->id = id; tng_data->n_molecules++; @@ -7221,6 +7229,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set } if(index == -1) { + printf("TNG library: Could not find molecule in TNG trajectory. %s: %d\n", + __FILE__, __LINE__); return(TNG_FAILURE); } old_cnt = tng_data->molecule_cnt_list[index]; @@ -7736,7 +7746,7 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_atom_w_id_add if(molecule->atoms[i].id == id) { stat = TNG_FAILURE; - printf("TNG library: Atom ID already in use. %s: %d\n", __FILE__, __LINE__); + printf("TNG library: Atom ID %"PRId64" already in use. %s: %d\n", id, __FILE__, __LINE__); break; } } |