diff options
Diffstat (limited to 'include')
| -rw-r--r-- | include/tng_io.h | 65 |
1 files changed, 32 insertions, 33 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 190f9d3..5c9557b 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -380,14 +380,12 @@ typedef unsigned long long int uint64_t; typedef enum {TNG_BIG_ENDIAN, TNG_LITTLE_ENDIAN} tng_file_endianness; -/** Flag to specify the endianness of 32 bit values of the current architecture. - * Output is always converted to big endian */ +/** Flag to specify the endianness of 32 bit values of the current architecture. */ typedef enum {TNG_BIG_ENDIAN_32, TNG_LITTLE_ENDIAN_32, TNG_BYTE_PAIR_SWAP_32} tng_endianness_32; -/** Flag to specify the endianness of 64 bit values of the current architecture. - * Output is always converted to big endian */ +/** Flag to specify the endianness of 64 bit values of the current architecture. */ typedef enum {TNG_BIG_ENDIAN_64, TNG_LITTLE_ENDIAN_64, TNG_QUAD_SWAP_64, @@ -418,6 +416,7 @@ typedef enum {TNG_TRAJ_BOX_SHAPE = 10000, TNG_TRAJ_PARTIAL_CHARGES, TNG_TRAJ_FORMAL_CHARGES, TNG_TRAJ_B_FACTORS, + TNG_TRAJ_ANISOTROPIC_B_FACTORS, TNG_TRAJ_OCCUPANCY} tng_trajectory_block_ids; /** Flag to specify if a data block contains data related to particles or not.*/ @@ -1489,7 +1488,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_mapping_add */ tng_function_status DECLSPECDLLEXPORT tng_file_headers_read (tng_trajectory_t tng_data, - const tng_hash_mode hash_mode); + const char hash_mode); /** * @brief Write the header blocks to the output_file of tng_data. @@ -1506,7 +1505,7 @@ tng_function_status DECLSPECDLLEXPORT tng_file_headers_read */ tng_function_status DECLSPECDLLEXPORT tng_file_headers_write (tng_trajectory_t tng_data, - const tng_hash_mode hash_mode); + const char hash_mode); /** * @brief Read one (the next) block (of any kind) from the input_file of tng_data. @@ -1527,7 +1526,7 @@ tng_function_status DECLSPECDLLEXPORT tng_file_headers_write tng_function_status DECLSPECDLLEXPORT tng_block_read_next (tng_trajectory_t tng_data, tng_gen_block_t block_data, - const tng_hash_mode hash_mode); + const char hash_mode); /** * @brief Read one (the next) frame set, including mapping and related data blocks @@ -1544,7 +1543,7 @@ tng_function_status DECLSPECDLLEXPORT tng_block_read_next */ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next (tng_trajectory_t tng_data, - const tng_hash_mode hash_mode); + const char hash_mode); /** * @brief Write one frame set, including mapping and related data blocks @@ -1560,7 +1559,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next */ tng_function_status DECLSPECDLLEXPORT tng_frame_set_write (tng_trajectory_t tng_data, - const tng_hash_mode hash_mode); + const char hash_mode); /** * @brief Create and initialise a frame set. @@ -1629,8 +1628,8 @@ tng_function_status DECLSPECDLLEXPORT tng_data_block_add (tng_trajectory_t tng_data, const int64_t id, const char *block_name, - const tng_data_type datatype, - const tng_block_type block_type_flag, + const char datatype, + const char block_type_flag, int64_t n_frames, const int64_t n_values_per_frame, int64_t stride_length, @@ -1665,8 +1664,8 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_block_add (tng_trajectory_t tng_data, const int64_t id, const char *block_name, - const tng_data_type datatype, - const tng_block_type block_type_flag, + const char datatype, + const char block_type_flag, int64_t n_frames, const int64_t n_values_per_frame, int64_t stride_length, @@ -1695,7 +1694,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_data_write const int64_t frame_nr, const int64_t block_id, const void *data, - const tng_hash_mode hash_mode); + const char hash_mode); /** * @brief Write particle data of one trajectory frame to the output_file of @@ -1723,7 +1722,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_particle_data_write const int64_t val_first_particle, const int64_t val_n_particles, const void *data, - const tng_hash_mode hash_mode); + const char hash_mode); /** * @brief Free data of an array of values (2D). @@ -1739,7 +1738,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_values_free union data_values **values, const int64_t n_frames, const int64_t n_values_per_frame, - const tng_data_type type); + const char type); /** * @brief Free data of an array of values (3D). @@ -1757,7 +1756,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_values_free const int64_t n_frames, const int64_t n_particles, const int64_t n_values_per_frame, - const tng_data_type type); + const char type); /** * @brief Retrieve non-particle data, from the last read frame set. Obsolete! @@ -1785,7 +1784,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_get(tng_trajectory_t tng_data, union data_values ***values, int64_t *n_frames, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** * @brief Retrieve a vector (1D array) of non-particle data, from the last read frame set. @@ -1814,7 +1813,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_vector_get int64_t *n_frames, int64_t *stride_length, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** * @brief Read and retrieve non-particle data, in a specific interval. Obsolete! @@ -1845,10 +1844,10 @@ tng_function_status DECLSPECDLLEXPORT tng_data_interval_get const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, - const tng_hash_mode hash_mode, + const char hash_mode, union data_values ***values, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** * @brief Read and retrieve a vector (1D array) of non-particle data, @@ -1880,11 +1879,11 @@ tng_function_status DECLSPECDLLEXPORT tng_data_vector_interval_get const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, - const tng_hash_mode hash_mode, + const char hash_mode, void **values, int64_t *stride_length, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** * @brief Retrieve particle data, from the last read frame set. Obsolete! @@ -1919,7 +1918,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_get int64_t *n_frames, int64_t *n_particles, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** * @brief Retrieve a vector (1D array) of particle data, from the last read frame set. @@ -1955,7 +1954,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_get int64_t *stride_length, int64_t *n_particles, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** * @brief Read and retrieve particle data, in a specific interval. Obsolete! @@ -1991,11 +1990,11 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, - const tng_hash_mode hash_mode, + const char hash_mode, union data_values ****values, int64_t *n_particles, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** * @brief Read and retrieve a vector (1D array) particle data, in a * specific interval. @@ -2032,12 +2031,12 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_interval_get const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, - const tng_hash_mode hash_mode, + const char hash_mode, void **values, int64_t *n_particles, int64_t *stride_length, int64_t *n_values_per_frame, - tng_data_type *type); + char *type); /** @brief Get the date and time of initial file creation in ISO format (string). * @param tng_data is a trajectory data container. @@ -2305,8 +2304,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_frequency_set const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, - const tng_particle_dependency particle_dependency, - const tng_compression compression); + const char particle_dependency, + const char compression); /** * @brief High-level function for setting the writing frequency of position @@ -2406,8 +2405,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write const int64_t n_values_per_frame, const int64_t block_id, const char *block_name, - const tng_particle_dependency particle_dependency, - const tng_compression compression); + const char particle_dependency, + const char compression); /** * @brief High-level function for adding data to positions data blocks. |