diff options
Diffstat (limited to 'src/lib/tng_io.h')
| -rw-r--r-- | src/lib/tng_io.h | 57 |
1 files changed, 38 insertions, 19 deletions
diff --git a/src/lib/tng_io.h b/src/lib/tng_io.h index baeea4c..22990e1 100644 --- a/src/lib/tng_io.h +++ b/src/lib/tng_io.h @@ -154,7 +154,7 @@ * // Free memory * if(positions) * { - * tng_particle_data_values_free(positions, n_frames, n_particles, + * tng_particle_data_values_free(traj, positions, n_frames, n_particles, * n_values_per_frame, data_type); * } * tng_trajectory_destroy(&traj); @@ -770,6 +770,7 @@ tng_function_status tng_frame_set_find_(tng_trajectory_t tng_data, /** * @brief Get the file position of the next frame set in the input file. + * @param tng_data is a trajectory data container. * @param frame_set is the frame set of which to get the position of the * following frame set. * @param pos is pointing to a value set to the file position. @@ -777,17 +778,20 @@ tng_function_status tng_frame_set_find_(tng_trajectory_t tng_data, * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_frame_set_next_frame_set_file_pos_get - (const tng_trajectory_frame_set_t frame_set, + (const tng_trajectory_t tng_data, + const tng_trajectory_frame_set_t frame_set, int64_t *pos); tng_function_status tng_frame_set_next_frame_set_file_pos_get_ - (const tng_trajectory_frame_set_t frame_set, + (const tng_trajectory_t tng_data, + const tng_trajectory_frame_set_t frame_set, int64_t *pos) { - return(tng_frame_set_next_frame_set_file_pos_get(frame_set, pos)); + return(tng_frame_set_next_frame_set_file_pos_get(tng_data, frame_set, pos)); } /** * @brief Get the file position of the previous frame set in the input file. + * @param tng_data is a trajectory data container. * @param frame_set is the frame set of which to get the position of the * previous frame set. * @param pos is pointing to a value set to the file position. @@ -795,39 +799,47 @@ tng_function_status tng_frame_set_next_frame_set_file_pos_get_ * has occurred or TNG_CRITICAL (2) if a major error has occured. */ tng_function_status tng_frame_set_prev_frame_set_file_pos_get - (const tng_trajectory_frame_set_t frame_set, + (const tng_trajectory_t tng_data, + const tng_trajectory_frame_set_t frame_set, int64_t *pos); tng_function_status tng_frame_set_prev_frame_set_file_pos_get_ - (const tng_trajectory_frame_set_t frame_set, + (const tng_trajectory_t tng_data, + const tng_trajectory_frame_set_t frame_set, int64_t *pos) { - return(tng_frame_set_prev_frame_set_file_pos_get(frame_set, pos)); + return(tng_frame_set_prev_frame_set_file_pos_get(tng_data, frame_set, pos)); } /** * @brief Setup a molecule container. + * @param tng_data is a trajectory data container. * @param molecule is the molecule to initialise. Memory must be preallocated. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error * has occurred or TNG_CRITICAL (2) if a major error has occured. */ -tng_function_status tng_molecule_init(tng_molecule_t molecule); -tng_function_status tng_molecule_init_(tng_molecule_t molecule) +tng_function_status tng_molecule_init(const tng_trajectory_t tng_data, + tng_molecule_t molecule); +tng_function_status tng_molecule_init_(const tng_trajectory_t tng_data, + tng_molecule_t molecule) { - return(tng_molecule_init(molecule)); + return(tng_molecule_init(tng_data, molecule)); } /** * @brief Clean up a molecule container. + * @param tng_data is a trajectory data container. * @param molecule is the molecule to destroy. * @details All allocated memory in the data structure is freed, but not the * memory of molecule itself. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error * has occurred or TNG_CRITICAL (2) if a major error has occured. */ -tng_function_status tng_molecule_destroy(tng_molecule_t molecule); -tng_function_status tng_molecule_destroy_(tng_molecule_t molecule) +tng_function_status tng_molecule_destroy(const tng_trajectory_t tng_data, + tng_molecule_t molecule); +tng_function_status tng_molecule_destroy_(const tng_trajectory_t tng_data, + tng_molecule_t molecule) { - return(tng_molecule_destroy(molecule)); + return(tng_molecule_destroy(tng_data, molecule)); } /** @@ -1474,6 +1486,7 @@ tng_function_status tng_frame_particle_data_write_(tng_trajectory_t tng_data, /** * @brief Free data is an array of values (2D). + * @param tng_data is a trajectory data container. * @param values is the 2D array to free and will be set to 0 afterwards. * @param n_frames is the number of frames in the data array. * @param n_values_per_frame is the number of values per frame in the data array. @@ -1481,20 +1494,24 @@ tng_function_status tng_frame_particle_data_write_(tng_trajectory_t tng_data, * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error * has occurred or TNG_CRITICAL (2) if a major error has occured. */ -tng_function_status tng_data_values_free(union data_values **values, +tng_function_status tng_data_values_free(const tng_trajectory_t tng_data, + union data_values **values, const int64_t n_frames, const int64_t n_values_per_frame, const tng_data_type type); -tng_function_status tng_data_values_free_(union data_values **values, +tng_function_status tng_data_values_free_(const tng_trajectory_t tng_data, + union data_values **values, const int64_t *n_frames, const int64_t *n_values_per_frame, const tng_data_type *type) { - return(tng_data_values_free(values, *n_frames, *n_values_per_frame, *type)); + return(tng_data_values_free(tng_data, values, *n_frames, + *n_values_per_frame, *type)); } /** * @brief Free data is an array of values (3D). + * @param tng_data is a trajectory data container. * @param values is the array to free and will be set to 0 afterwards. * @param n_frames is the number of frames in the data array. * @param n_particles is the number of particles in the data array. @@ -1503,18 +1520,20 @@ tng_function_status tng_data_values_free_(union data_values **values, * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error * has occurred or TNG_CRITICAL (2) if a major error has occured. */ -tng_function_status tng_particle_data_values_free(union data_values ***values, +tng_function_status tng_particle_data_values_free(const tng_trajectory_t tng_data, + union data_values ***values, const int64_t n_frames, const int64_t n_particles, const int64_t n_values_per_frame, const tng_data_type type); -tng_function_status tng_particle_data_values_free_(union data_values ***values, +tng_function_status tng_particle_data_values_free_(const tng_trajectory_t tng_data, + union data_values ***values, const int64_t *n_frames, const int64_t *n_particles, const int64_t *n_values_per_frame, const tng_data_type *type) { - return(tng_particle_data_values_free(values, *n_frames, *n_particles, + return(tng_particle_data_values_free(tng_data, values, *n_frames, *n_particles, *n_values_per_frame, *type)); } |