diff options
| -rw-r--r-- | include/tng_io.h | 22 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 32 |
2 files changed, 54 insertions, 0 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 7028bdc..4d456bb 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -1358,6 +1358,28 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_frame_range_get int64_t *last_frame); /** + * @brief Allocate memory for and setup a molecule container. + * @param tng_data is a trajectory data container. + * @param molecule_p is a pointer to molecule to allocate and initialise. + * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major + * error has occured. + */ +tng_function_status DECLSPECDLLEXPORT tng_molecule_alloc(const tng_trajectory_t tng_data, + tng_molecule_t *molecule_p); + +/** + * @brief Clean up a molecule container and free its allocated memory. + * @param tng_data is a trajectory data container. + * @param molecule_p is the molecule to destroy. + * @details All allocated memory in the data structure is freed and also the memory + * of the molecule itself. + * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major + * error has occured. + */ +tng_function_status DECLSPECDLLEXPORT tng_molecule_free(const tng_trajectory_t tng_data, + tng_molecule_t *molecule_p); + +/** * @brief Setup a molecule container. * @param tng_data is a trajectory data container. * @param molecule is the molecule to initialise. Memory must be preallocated. diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index 5349f20..ce1732c 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -7720,6 +7720,38 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_atom_w_id_add return(stat); } +tng_function_status DECLSPECDLLEXPORT tng_molecule_alloc(const tng_trajectory_t tng_data, + tng_molecule_t *molecule_p) +{ + *molecule_p = malloc(sizeof(struct tng_molecule)); + if(!*molecule_p) + { + printf("TNG library: Cannot allocate memory (%lu bytes). %s: %d\n", + sizeof(struct tng_molecule), __FILE__, __LINE__); + return(TNG_CRITICAL); + } + + tng_molecule_init(tng_data, *molecule_p); + + return(TNG_SUCCESS); +} + +tng_function_status DECLSPECDLLEXPORT tng_molecule_free(const tng_trajectory_t tng_data, + tng_molecule_t *molecule_p) +{ + if(!*molecule_p) + { + return(TNG_SUCCESS); + } + + tng_molecule_destroy(tng_data, *molecule_p); + + free(*molecule_p); + *molecule_p = 0; + + return(TNG_SUCCESS); +} + tng_function_status DECLSPECDLLEXPORT tng_molecule_init(const tng_trajectory_t tng_data, tng_molecule_t molecule) { |