diff options
Diffstat (limited to 'include')
| -rw-r--r-- | include/tng_io.h | 113 |
1 files changed, 111 insertions, 2 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 06e8be1..f2ae1c9 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -499,6 +499,89 @@ extern "C" { #endif +tng_function_status tng_util_trajectory_open(const char *filename, + const char mode, + tng_trajectory_t *tng_data_p); + +tng_function_status tng_util_trajectory_close(tng_trajectory_t *tng_data_p); + +tng_function_status tng_util_trajectory_molecules_get(tng_trajectory_t tng_data, + int64_t *n_mols, + int64_t *molecule_cnt_list, + tng_molecule_t *mols); + +tng_function_status tng_util_trajectory_molecule_add(tng_trajectory_t tng_data, + const char *name, + const int64_t cnt, + tng_molecule_t *mol); + +tng_function_status tng_util_molecule_particles_get(tng_trajectory_t tng_data, + const tng_molecule_t mol, + int64_t *n_particles, + char ***names, + char ***types, + char ***res_names, + int64_t **res_ids, + char ***chain_names, + int64_t **chain_ids); + +tng_function_status tng_util_molecule_particles_set(tng_trajectory_t tng_data, + tng_molecule_t mol, + const int64_t n_particles, + const char **names, + const char **types, + const char **res_names, + const int64_t *res_ids, + const char **chain_names, + const int64_t *chain_ids); + +tng_function_status tng_util_pos_read(tng_trajectory_t tng_data, + float *positions); + +tng_function_status tng_util_vel_read(tng_trajectory_t tng_data, + float *velocities); + +tng_function_status tng_util_force_read(tng_trajectory_t tng_data, + float *forces); + +tng_function_status tng_util_box_shape_read(tng_trajectory_t tng_data, + float *box_shape); + +tng_function_status tng_util_pos_read_range(tng_trajectory_t tng_data, + const int64_t first_frame, + const int64_t last_frame, + float *positions); + +tng_function_status tng_util_vel_read_range(tng_trajectory_t tng_data, + const int64_t first_frame, + const int64_t last_frame, + float *velocities); + +tng_function_status tng_util_force_read_range(tng_trajectory_t tng_data, + const int64_t first_frame, + const int64_t last_frame, + float *forces); + +tng_function_status tng_util_box_shape_read_range(tng_trajectory_t tng_data, + const int64_t first_frame, + const int64_t last_frame, + float *box_shape); + +tng_function_status tng_util_pos_write(tng_trajectory_t tng_data, + const int64_t frame_nr, + const float *positions); + +tng_function_status tng_util_vel_write(tng_trajectory_t tng_data, + const int64_t frame_nr, + const float *velocities); + +tng_function_status tng_util_force_write(tng_trajectory_t tng_data, + const int64_t frame_nr, + const float *forces); + +tng_function_status tng_util_box_shape_write(tng_trajectory_t tng_data, + const int64_t frame_nr, + const float *box_shape); /** @@ -1521,7 +1604,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_particle_data_write(tng_trajecto const tng_hash_mode hash_mode); /** - * @brief Free data is an array of values (2D). + * @brief Free data of 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. @@ -1536,7 +1619,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_values_free(const tng_trajectory_ const tng_data_type type); /** - * @brief Free data is an array of values (3D). + * @brief Free data of 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. @@ -1579,6 +1662,32 @@ tng_function_status DECLSPECDLLEXPORT tng_data_get(tng_trajectory_t tng_data, tng_data_type *type); /** + * @brief Retrieve a vector (1D array) of non-particle data, from the last read frame set. + * @param tng_data is a trajectory data container. tng_data->input_file_path specifies + * which file to read from. If the file (input_file) is not open it will be + * opened. + * @param block_id is the id number of the particle data block to read. + * @param values is a pointer to a 1-dimensional array (memory unallocated), which + * will be filled with data. The length of the array will be (n_frames * n_values_per_frame). + * Since **values is allocated in this function it is the callers + * responsibility to free the memory. + * @param n_frames is set to the number of particles in the returned data. This is + * needed to properly reach and/or free the data afterwards. + * @param n_values_per_frame is set to the number of values per frame in the data. + * This is needed to properly reach and/or free the data afterwards. + * @param type is set to the data type of the data in the array. + * @details This does only work for numerical (int, float, double) 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_vector_get(tng_trajectory_t tng_data, + const int64_t block_id, + void **values, + int64_t *n_frames, + int64_t *n_values_per_frame, + tng_data_type *type); + +/** * @brief Read and retrieve non-particle data, in a specific interval. * @param tng_data is a trajectory data container. tng_data->input_file_path specifies * which file to read from. If the file (input_file) is not open it will be |