diff options
Diffstat (limited to 'src/lib/tng_io.c')
| -rw-r--r-- | src/lib/tng_io.c | 544 |
1 files changed, 279 insertions, 265 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index cf870fa..6b467a8 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -376,17 +376,17 @@ struct tng_trajectory { #define TNG_SNPRINTF snprintf #endif -static TNG_INLINE size_t tng_min_size(size_t a, size_t b) +static TNG_INLINE size_t tng_min_size(const size_t a, const size_t b) { return (a < b ? a : b); } -static TNG_INLINE int64_t tng_min_i64(int64_t a, int64_t b) +static TNG_INLINE int64_t tng_min_i64(const int64_t a, const int64_t b) { return (a < b ? a : b); } -static TNG_INLINE int64_t tng_max_i64(int64_t a, int64_t b) +static TNG_INLINE int64_t tng_max_i64(const int64_t a, const int64_t b) { return (a > b ? a : b); } @@ -593,7 +593,7 @@ static tng_function_status tng_swap_byte_order_little_endian_64 * @param line_nr is the line number where this function was called, to be * able to give more useful error messages. */ -static tng_function_status tng_freadstr(tng_trajectory_t tng_data, +static tng_function_status tng_freadstr(const tng_trajectory_t tng_data, char **str, const char hash_mode, md5_state_t *md5_state, @@ -688,7 +688,7 @@ static TNG_INLINE tng_function_status tng_fwritestr(tng_trajectory_t tng_data, * able to give more useful error messages. */ static TNG_INLINE tng_function_status tng_file_input_numerical - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, void *dest, const size_t len, const char hash_mode, @@ -743,8 +743,8 @@ static TNG_INLINE tng_function_status tng_file_input_numerical * able to give more useful error messages. */ static TNG_INLINE tng_function_status tng_file_output_numerical - (tng_trajectory_t tng_data, - void *src, + (const tng_trajectory_t tng_data, + const void *src, const size_t len, const char hash_mode, md5_state_t *md5_state, @@ -813,7 +813,7 @@ static TNG_INLINE tng_function_status tng_file_output_numerical * @param block is a general block container. * @return TNG_SUCCESS (0) if successful. */ -static tng_function_status tng_block_md5_hash_generate(tng_gen_block_t block) +static tng_function_status tng_block_md5_hash_generate(const tng_gen_block_t block) { md5_state_t md5_state; @@ -835,7 +835,7 @@ static tng_function_status tng_block_md5_hash_generate(tng_gen_block_t block) * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ -static tng_function_status tng_md5_remaining_append(tng_trajectory_t tng_data, +static tng_function_status tng_md5_remaining_append(const tng_trajectory_t tng_data, const tng_gen_block_t block, const int64_t start_pos, md5_state_t *md5_state) @@ -874,7 +874,7 @@ static tng_function_status tng_md5_remaining_append(tng_trajectory_t tng_data, * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ -static tng_function_status tng_input_file_init(tng_trajectory_t tng_data) +static tng_function_status tng_input_file_init(const tng_trajectory_t tng_data) { int64_t file_pos; @@ -912,7 +912,7 @@ static tng_function_status tng_input_file_init(tng_trajectory_t tng_data) * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ -static tng_function_status tng_output_file_init(tng_trajectory_t tng_data) +static tng_function_status tng_output_file_init(const tng_trajectory_t tng_data) { if(!tng_data->output_file) { @@ -1017,7 +1017,7 @@ static tng_function_status tng_block_destroy(struct tng_gen_block **block_p) * the block) or TNG_CRITICAL (2) if a major error has occured. */ static tng_function_status tng_block_header_read - (tng_trajectory_t tng_data, tng_gen_block_t block) + (const tng_trajectory_t tng_data, const tng_gen_block_t block) { int64_t start_pos; @@ -1194,8 +1194,8 @@ static tng_function_status tng_block_header_read * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ -static tng_function_status tng_md5_hash_update(tng_trajectory_t tng_data, - tng_gen_block_t block, +static tng_function_status tng_md5_hash_update(const tng_trajectory_t tng_data, + const tng_gen_block_t block, const int64_t header_start_pos, const int64_t contents_start_pos) { @@ -1239,7 +1239,7 @@ static tng_function_status tng_md5_hash_update(tng_trajectory_t tng_data, * error has occured. */ static tng_function_status tng_header_pointers_update - (tng_trajectory_t tng_data, const char hash_mode) + (const tng_trajectory_t tng_data, const char hash_mode) { tng_gen_block_t block; FILE *temp = tng_data->input_file; @@ -1337,7 +1337,7 @@ static tng_function_status tng_header_pointers_update * error has occured. */ static tng_function_status tng_frame_set_pointers_update - (tng_trajectory_t tng_data, const char hash_mode) + (const tng_trajectory_t tng_data, const char hash_mode) { tng_gen_block_t block; tng_trajectory_frame_set_t frame_set; @@ -1646,7 +1646,7 @@ static tng_function_status tng_frame_set_pointers_update } static tng_function_status tng_reread_frame_set_at_file_pos - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t pos) { tng_gen_block_t block; @@ -1680,7 +1680,7 @@ static tng_function_status tng_reread_frame_set_at_file_pos } static tng_function_status tng_file_pos_of_subsequent_trajectory_block_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, int64_t *pos) { int64_t orig_pos, curr_frame_set_pos; @@ -1769,10 +1769,10 @@ static tng_function_status tng_file_pos_of_subsequent_trajectory_block_get * @param hash_mode is an option to decide whether to generate/update the relevant md5 hashes. */ static tng_function_status tng_frame_set_complete_migrate - (tng_trajectory_t tng_data, - int64_t block_start_pos, - int64_t block_len, - int64_t new_pos, + (const tng_trajectory_t tng_data, + const int64_t block_start_pos, + const int64_t block_len, + const int64_t new_pos, const char hash_mode) { tng_bool updated = TNG_FALSE; @@ -1844,7 +1844,7 @@ static tng_function_status tng_frame_set_complete_migrate } static tng_function_status tng_length_of_current_frame_set_contents_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, int64_t *len) { int64_t orig_pos, pos, curr_frame_set_pos; @@ -1910,9 +1910,9 @@ static tng_function_status tng_length_of_current_frame_set_contents_get * data. */ static tng_function_status tng_migrate_data_in_file - (tng_trajectory_t tng_data, - int64_t start_pos, - int64_t offset, + (const tng_trajectory_t tng_data, + const int64_t start_pos, + const int64_t offset, const char hash_mode) { int64_t traj_start_pos, empty_space, orig_file_pos, frame_set_length; @@ -1991,7 +1991,7 @@ static tng_function_status tng_migrate_data_in_file static tng_function_status tng_block_header_len_calculate (const tng_trajectory_t tng_data, - tng_gen_block_t block, + const tng_gen_block_t block, int64_t *len) { int name_len; @@ -2034,8 +2034,8 @@ static tng_function_status tng_block_header_len_calculate * error has occured. */ static tng_function_status tng_block_header_write - (tng_trajectory_t tng_data, - tng_gen_block_t block) + (const tng_trajectory_t tng_data, + const tng_gen_block_t block) { TNG_ASSERT(block != 0, "TNG library: Trying to write uninitialized block (NULL pointer)."); @@ -2097,7 +2097,7 @@ static tng_function_status tng_block_header_write } static tng_function_status tng_general_info_block_len_calculate - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, int64_t *len) { size_t first_program_name_len, first_user_name_len; @@ -2260,7 +2260,8 @@ static tng_function_status tng_general_info_block_len_calculate * error has occured. */ static tng_function_status tng_general_info_block_read - (tng_trajectory_t tng_data, tng_gen_block_t block, + (const tng_trajectory_t tng_data, + const tng_gen_block_t block, const char hash_mode) { int64_t start_pos; @@ -2400,7 +2401,7 @@ static tng_function_status tng_general_info_block_read * error has occured. */ static tng_function_status tng_general_info_block_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode) { int64_t header_file_pos, curr_file_pos; @@ -2593,8 +2594,8 @@ static tng_function_status tng_general_info_block_write * if hash_mode == TNG_USE_HASH. * @return TNG_SUCCESS(0) is successful. */ -static tng_function_status tng_chain_data_read(tng_trajectory_t tng_data, - tng_chain_t chain, +static tng_function_status tng_chain_data_read(const tng_trajectory_t tng_data, + const tng_chain_t chain, const char hash_mode, md5_state_t *md5_state) { @@ -2626,8 +2627,8 @@ static tng_function_status tng_chain_data_read(tng_trajectory_t tng_data, * if hash_mode == TNG_USE_HASH. * @return TNG_SUCCESS(0) is successful. */ -static tng_function_status tng_chain_data_write(tng_trajectory_t tng_data, - tng_chain_t chain, +static tng_function_status tng_chain_data_write(const tng_trajectory_t tng_data, + const tng_chain_t chain, const char hash_mode, md5_state_t *md5_state) { @@ -2663,8 +2664,8 @@ static tng_function_status tng_chain_data_write(tng_trajectory_t tng_data, * if hash_mode == TNG_USE_HASH. * @return TNG_SUCCESS(0) is successful. */ -static tng_function_status tng_residue_data_read(tng_trajectory_t tng_data, - tng_residue_t residue, +static tng_function_status tng_residue_data_read(const tng_trajectory_t tng_data, + const tng_residue_t residue, const char hash_mode, md5_state_t *md5_state) { @@ -2696,8 +2697,8 @@ static tng_function_status tng_residue_data_read(tng_trajectory_t tng_data, * if hash_mode == TNG_USE_HASH. * @return TNG_SUCCESS(0) is successful. */ -static tng_function_status tng_residue_data_write(tng_trajectory_t tng_data, - tng_residue_t residue, +static tng_function_status tng_residue_data_write(const tng_trajectory_t tng_data, + const tng_residue_t residue, const char hash_mode, md5_state_t *md5_state) { @@ -2733,8 +2734,8 @@ static tng_function_status tng_residue_data_write(tng_trajectory_t tng_data, * if hash_mode == TNG_USE_HASH. * @return TNG_SUCCESS(0) is successful. */ -static tng_function_status tng_atom_data_read(tng_trajectory_t tng_data, - tng_atom_t atom, +static tng_function_status tng_atom_data_read(const tng_trajectory_t tng_data, + const tng_atom_t atom, const char hash_mode, md5_state_t *md5_state) { @@ -2761,8 +2762,8 @@ static tng_function_status tng_atom_data_read(tng_trajectory_t tng_data, * if hash_mode == TNG_USE_HASH. * @return TNG_SUCCESS(0) is successful. */ -static tng_function_status tng_atom_data_write(tng_trajectory_t tng_data, - tng_atom_t atom, +static tng_function_status tng_atom_data_write(const tng_trajectory_t tng_data, + const tng_atom_t atom, const char hash_mode, md5_state_t *md5_state) { @@ -2929,8 +2930,8 @@ static tng_function_status tng_molecules_block_len_calculate * error has occured. */ static tng_function_status tng_molecules_block_read - (tng_trajectory_t tng_data, - tng_gen_block_t block, + (const tng_trajectory_t tng_data, + const tng_gen_block_t block, const char hash_mode) { int64_t start_pos, i, j, k, l; @@ -3317,7 +3318,7 @@ static tng_function_status tng_molecules_block_read * error has occured. */ static tng_function_status tng_molecules_block_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode) { int name_len; @@ -3752,8 +3753,8 @@ static tng_function_status tng_frame_set_block_read * error has occured. */ static tng_function_status tng_frame_set_block_write - (tng_trajectory_t tng_data, - tng_gen_block_t block, + (const tng_trajectory_t tng_data, + const tng_gen_block_t block, const char hash_mode) { char *temp_name; @@ -3930,8 +3931,8 @@ static tng_function_status tng_trajectory_mapping_block_len_calculate * error has occured. */ static tng_function_status tng_trajectory_mapping_block_read - (tng_trajectory_t tng_data, - tng_gen_block_t block, + (const tng_trajectory_t tng_data, + const tng_gen_block_t block, const char hash_mode) { int64_t start_pos, i; @@ -4060,9 +4061,9 @@ static tng_function_status tng_trajectory_mapping_block_read * has occurred or TNG_CRITICAL (2) if a major error has occured. */ static tng_function_status tng_trajectory_mapping_block_write - (tng_trajectory_t tng_data, - tng_gen_block_t block, - int mapping_block_nr, + (const tng_trajectory_t tng_data, + const tng_gen_block_t block, + const int mapping_block_nr, const char hash_mode) { int64_t header_file_pos, curr_file_pos; @@ -4196,7 +4197,7 @@ static tng_function_status tng_trajectory_mapping_block_write * error has occured. */ static tng_function_status tng_particle_data_block_create - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char block_type_flag) { tng_trajectory_frame_set_t frame_set = @@ -4244,8 +4245,8 @@ static tng_function_status tng_particle_data_block_create return(TNG_SUCCESS); } -static tng_function_status tng_compress(tng_trajectory_t tng_data, - tng_gen_block_t block, +static tng_function_status tng_compress(const tng_trajectory_t tng_data, + const tng_gen_block_t block, const int64_t n_frames, const int64_t n_particles, const char type, @@ -4586,8 +4587,8 @@ static tng_function_status tng_compress(tng_trajectory_t tng_data, return(TNG_SUCCESS); } -static tng_function_status tng_uncompress(tng_trajectory_t tng_data, - tng_gen_block_t block, +static tng_function_status tng_uncompress(const tng_trajectory_t tng_data, + const tng_gen_block_t block, const char type, char **data, const int64_t uncompressed_len) @@ -4653,7 +4654,7 @@ static tng_function_status tng_uncompress(tng_trajectory_t tng_data, } #ifdef USE_ZLIB -static tng_function_status tng_gzip_compress(tng_trajectory_t tng_data, +static tng_function_status tng_gzip_compress(const tng_trajectory_t tng_data, char **data, const int64_t len, int64_t *new_len) { @@ -4695,7 +4696,7 @@ static tng_function_status tng_gzip_compress(tng_trajectory_t tng_data, return(TNG_SUCCESS); } -static tng_function_status tng_gzip_uncompress(tng_trajectory_t tng_data, +static tng_function_status tng_gzip_uncompress(const tng_trajectory_t tng_data, char **data, const int64_t compressed_len, const int64_t uncompressed_len) @@ -4758,10 +4759,10 @@ static tng_function_status tng_gzip_uncompress(tng_trajectory_t tng_data, * error has occured. */ static tng_function_status tng_allocate_particle_data_mem - (tng_trajectory_t tng_data, - tng_data_t data, + (const tng_trajectory_t tng_data, + const tng_data_t data, int64_t n_frames, - int64_t stride_length, + const int64_t stride_length, const int64_t n_particles, const int64_t n_values_per_frame) { @@ -4865,7 +4866,7 @@ static tng_function_status tng_allocate_particle_data_mem } static tng_function_status tng_particle_data_find - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t id, tng_data_t *data) { @@ -4917,7 +4918,7 @@ static tng_function_status tng_particle_data_find } static tng_function_status tng_data_find - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t id, tng_data_t *data) { @@ -5091,7 +5092,7 @@ static tng_function_status tng_data_block_len_calculate * error has occured. */ static tng_function_status tng_data_block_create - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char block_type_flag) { tng_trajectory_frame_set_t frame_set = @@ -5148,10 +5149,10 @@ static tng_function_status tng_data_block_create * error has occured. */ static tng_function_status tng_allocate_data_mem - (tng_trajectory_t tng_data, - tng_data_t data, + (const tng_trajectory_t tng_data, + const tng_data_t data, int64_t n_frames, - int64_t stride_length, + const int64_t stride_length, const int64_t n_values_per_frame) { void **values; @@ -5247,6 +5248,7 @@ static tng_function_status tng_allocate_data_mem * @param tng_data is a trajectory data container. * @param block is the block to store the data (should already contain * the block headers and the block contents). + * @param block_data_len is the length of the data contents of the block. * @param datatype is the type of data of the data block (char, int, float or * double). * @param num_first_particle is the number of the first particle in the data @@ -5270,9 +5272,9 @@ static tng_function_status tng_allocate_data_mem * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ -static tng_function_status tng_data_read(tng_trajectory_t tng_data, - tng_gen_block_t block, - int64_t block_data_len, +static tng_function_status tng_data_read(const tng_trajectory_t tng_data, + const tng_gen_block_t block, + const int64_t block_data_len, const char datatype, const int64_t num_first_particle, const int64_t n_particles, @@ -5677,8 +5679,8 @@ static tng_function_status tng_data_read(tng_trajectory_t tng_data, * @return TNG_SUCCESS (0) if successful or TNG_CRITICAL (2) if a major * error has occured. */ -static tng_function_status tng_data_block_write(tng_trajectory_t tng_data, - tng_gen_block_t block, +static tng_function_status tng_data_block_write(const tng_trajectory_t tng_data, + const tng_gen_block_t block, const int64_t block_index, const tng_bool is_particle_data, const tng_particle_mapping_t mapping, @@ -6265,7 +6267,7 @@ static tng_function_status tng_data_block_write(tng_trajectory_t tng_data, * error has occured. */ static tng_function_status tng_data_block_meta_information_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, char *datatype, char *dependency, char *sparse_data, @@ -6405,8 +6407,8 @@ static tng_function_status tng_data_block_meta_information_read * error has occured. */ static tng_function_status tng_data_block_contents_read - (tng_trajectory_t tng_data, - tng_gen_block_t block, + (const tng_trajectory_t tng_data, + const tng_gen_block_t block, const char hash_mode) { int64_t start_pos, n_values, codec_id, n_frames, first_frame_with_data; @@ -6578,7 +6580,8 @@ static tng_function_status tng_data_block_contents_read * error has occured. */ static tng_function_status tng_frame_set_finalize - (tng_trajectory_t tng_data, const char hash_mode) + (const tng_trajectory_t tng_data, + const char hash_mode) { tng_gen_block_t block; tng_trajectory_frame_set_t frame_set; @@ -6717,8 +6720,8 @@ tng_function_status tng_atom_name_get(const tng_trajectory_t tng_data, return(TNG_SUCCESS); } -tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, - tng_atom_t atom, +tng_function_status tng_atom_name_set(const tng_trajectory_t tng_data, + const tng_atom_t atom, const char *new_name) { unsigned int len; @@ -6771,8 +6774,8 @@ tng_function_status tng_atom_type_get(const tng_trajectory_t tng_data, return(TNG_SUCCESS); } -tng_function_status tng_atom_type_set(tng_trajectory_t tng_data, - tng_atom_t atom, +tng_function_status tng_atom_type_set(const tng_trajectory_t tng_data, + const tng_atom_t atom, const char *new_type) { unsigned int len; @@ -6811,7 +6814,7 @@ tng_function_status tng_atom_type_set(tng_trajectory_t tng_data, * @param atom is the atom to initialise. * @return TNG_SUCCESS (0) if successful. */ -static tng_function_status tng_atom_init(tng_atom_t atom) +static tng_function_status tng_atom_init(const tng_atom_t atom) { atom->name = 0; atom->atom_type = 0; @@ -6824,7 +6827,7 @@ static tng_function_status tng_atom_init(tng_atom_t atom) * @param atom is the atom to destroy. * @return TNG_SUCCESS (0) if successful. */ -static tng_function_status tng_atom_destroy(tng_atom_t atom) +static tng_function_status tng_atom_destroy(const tng_atom_t atom) { if(atom->name) { @@ -6887,7 +6890,7 @@ tng_function_status DECLSPECDLLEXPORT tng_version } tng_function_status DECLSPECDLLEXPORT tng_molecule_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *name, tng_molecule_t *molecule) { @@ -6910,7 +6913,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_add } tng_function_status DECLSPECDLLEXPORT tng_molecule_w_id_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *name, const int64_t id, tng_molecule_t *molecule) @@ -6970,7 +6973,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_w_id_add } tng_function_status DECLSPECDLLEXPORT tng_molecule_existing_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, tng_molecule_t *molecule_p) { int64_t *new_molecule_cnt_list, id; @@ -7059,8 +7062,8 @@ tng_function_status tng_molecule_name_get(const tng_trajectory_t tng_data, } tng_function_status DECLSPECDLLEXPORT tng_molecule_name_set - (tng_trajectory_t tng_data, - tng_molecule_t molecule, + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, const char *new_name) { unsigned int len; @@ -7122,8 +7125,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_get } tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set - (tng_trajectory_t tng_data, - tng_molecule_t molecule, + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, const int64_t cnt) { int64_t i, old_cnt, index = -1; @@ -7165,9 +7168,9 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set } tng_function_status DECLSPECDLLEXPORT tng_molecule_find - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *name, - int64_t nr, + const int64_t nr, tng_molecule_t *molecule) { int64_t i, n_molecules; @@ -7196,8 +7199,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_find } tng_function_status DECLSPECDLLEXPORT tng_molecule_of_index_get - (tng_trajectory_t tng_data, - int64_t index, + (const tng_trajectory_t tng_data, + const int64_t index, tng_molecule_t *molecule) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -7212,8 +7215,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_of_index_get return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_molecule_system_copy(tng_trajectory_t tng_data_src, - tng_trajectory_t tng_data_dest) +tng_function_status DECLSPECDLLEXPORT tng_molecule_system_copy(const tng_trajectory_t tng_data_src, + const tng_trajectory_t tng_data_dest) { tng_molecule_t molecule, molecule_temp; tng_chain_t chain, chain_temp; @@ -7360,9 +7363,9 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_num_chains_get } tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_of_index_get - (tng_trajectory_t tng_data, - tng_molecule_t molecule, - int64_t index, + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, + const int64_t index, tng_chain_t *chain) { (void) tng_data; @@ -7445,10 +7448,10 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_atom_of_index_get } tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find - (tng_trajectory_t tng_data, - tng_molecule_t molecule, + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, const char *name, - int64_t nr, + const int64_t nr, tng_chain_t *chain) { int64_t i, n_chains; @@ -7477,8 +7480,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find } tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_add - (tng_trajectory_t tng_data, - tng_molecule_t molecule, + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, const char *name, tng_chain_t *chain) { @@ -7502,8 +7505,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_add } tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_w_id_add - (tng_trajectory_t tng_data, - tng_molecule_t molecule, + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, const char *name, const int64_t id, tng_chain_t *chain) @@ -7547,7 +7550,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_w_id_add tng_function_status DECLSPECDLLEXPORT tng_molecule_bond_add (const tng_trajectory_t tng_data, - tng_molecule_t molecule, + const tng_molecule_t molecule, const int64_t from_atom_id, const int64_t to_atom_id, tng_bond_t *bond) @@ -7583,10 +7586,10 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_bond_add } tng_function_status DECLSPECDLLEXPORT tng_molecule_atom_find - (tng_trajectory_t tng_data, - tng_molecule_t molecule, + (const tng_trajectory_t tng_data, + const tng_molecule_t molecule, const char *name, - int64_t id, + const int64_t id, tng_atom_t *atom) { int64_t i, n_atoms; @@ -7633,8 +7636,8 @@ tng_function_status tng_chain_name_get(const tng_trajectory_t tng_data, } tng_function_status DECLSPECDLLEXPORT tng_chain_name_set - (tng_trajectory_t tng_data, - tng_chain_t chain, + (const tng_trajectory_t tng_data, + const tng_chain_t chain, const char *new_name) { unsigned int len; @@ -7701,10 +7704,10 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_of_index_get } tng_function_status DECLSPECDLLEXPORT tng_chain_residue_find - (tng_trajectory_t tng_data, - tng_chain_t chain, + (const tng_trajectory_t tng_data, + const tng_chain_t chain, const char *name, - int64_t id, + const int64_t id, tng_residue_t *residue) { int64_t i, n_residues; @@ -7732,8 +7735,8 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_find } tng_function_status DECLSPECDLLEXPORT tng_chain_residue_add - (tng_trajectory_t tng_data, - tng_chain_t chain, + (const tng_trajectory_t tng_data, + const tng_chain_t chain, const char *name, tng_residue_t *residue) { @@ -7757,8 +7760,8 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_add } tng_function_status DECLSPECDLLEXPORT tng_chain_residue_w_id_add - (tng_trajectory_t tng_data, - tng_chain_t chain, + (const tng_trajectory_t tng_data, + const tng_chain_t chain, const char *name, const int64_t id, tng_residue_t *residue) @@ -7864,8 +7867,8 @@ tng_function_status tng_residue_name_get(const tng_trajectory_t tng_data, return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_residue_name_set(tng_trajectory_t tng_data, - tng_residue_t residue, +tng_function_status DECLSPECDLLEXPORT tng_residue_name_set(const tng_trajectory_t tng_data, + const tng_residue_t residue, const char *new_name) { unsigned int len; @@ -7945,8 +7948,8 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_atom_of_index_get } tng_function_status DECLSPECDLLEXPORT tng_residue_atom_add - (tng_trajectory_t tng_data, - tng_residue_t residue, + (const tng_trajectory_t tng_data, + const tng_residue_t residue, const char *atom_name, const char *atom_type, tng_atom_t *atom) @@ -7972,8 +7975,8 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_atom_add } tng_function_status DECLSPECDLLEXPORT tng_residue_atom_w_id_add - (tng_trajectory_t tng_data, - tng_residue_t residue, + (const tng_trajectory_t tng_data, + const tng_residue_t residue, const char *atom_name, const char *atom_type, const int64_t id, @@ -8057,7 +8060,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_free(const tng_trajectory_t t } tng_function_status DECLSPECDLLEXPORT tng_molecule_init(const tng_trajectory_t tng_data, - tng_molecule_t molecule) + const tng_molecule_t molecule) { (void)tng_data; molecule->quaternary_str = 1; @@ -8075,7 +8078,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_init(const tng_trajectory_t t } tng_function_status DECLSPECDLLEXPORT tng_molecule_destroy(const tng_trajectory_t tng_data, - tng_molecule_t molecule) + const tng_molecule_t molecule) { int64_t i; (void)tng_data; @@ -8141,7 +8144,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, - int max_len) + const int max_len) { int64_t cnt = 0, i, *molecule_cnt_list = 0; tng_molecule_t mol; @@ -8302,7 +8305,7 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, - int max_len) + const int max_len) { int64_t cnt = 0, i, *molecule_cnt_list = 0; tng_molecule_t mol; @@ -8354,7 +8357,7 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, - int max_len) + const int max_len) { int64_t cnt = 0, i, *molecule_cnt_list = 0; tng_molecule_t mol; @@ -8501,7 +8504,7 @@ tng_function_status DECLSPECDLLEXPORT tng_atom_name_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *name, - int max_len) + const int max_len) { int64_t cnt = 0, i, *molecule_cnt_list = 0; tng_molecule_t mol; @@ -8549,7 +8552,7 @@ tng_function_status tng_atom_type_of_particle_nr_get (const tng_trajectory_t tng_data, const int64_t nr, char *type, - int max_len) + const int max_len) { int64_t cnt = 0, i, *molecule_cnt_list = 0; tng_molecule_t mol; @@ -8594,7 +8597,7 @@ tng_function_status tng_atom_type_of_particle_nr_get } tng_function_status DECLSPECDLLEXPORT tng_particle_mapping_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t num_first_particle, const int64_t n_particles, const int64_t *mapping_table) @@ -8679,7 +8682,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_mapping_add return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_frame_set_particle_mapping_free(tng_trajectory_t tng_data) +tng_function_status DECLSPECDLLEXPORT tng_frame_set_particle_mapping_free(const tng_trajectory_t tng_data) { tng_trajectory_frame_set_t frame_set; tng_particle_mapping_t mapping; @@ -9229,8 +9232,9 @@ tng_function_status DECLSPECDLLEXPORT tng_trajectory_destroy(tng_trajectory_t *t return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_from_src(tng_trajectory_t src, - tng_trajectory_t *dest_p) +tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_from_src + (const tng_trajectory_t src, + tng_trajectory_t *dest_p) { tng_trajectory_frame_set_t frame_set; tng_trajectory_t dest; @@ -9365,8 +9369,10 @@ tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_from_src(tng_trajector return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_input_file_get(const tng_trajectory_t tng_data, - char *file_name, const int max_len) +tng_function_status DECLSPECDLLEXPORT tng_input_file_get + (const tng_trajectory_t tng_data, + char *file_name, + const int max_len) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); TNG_ASSERT(file_name, "TNG library: file_name must not be a NULL pointer"); @@ -9381,8 +9387,9 @@ tng_function_status DECLSPECDLLEXPORT tng_input_file_get(const tng_trajectory_t return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_input_file_set(tng_trajectory_t tng_data, - const char *file_name) +tng_function_status DECLSPECDLLEXPORT tng_input_file_set + (const tng_trajectory_t tng_data, + const char *file_name) { unsigned int len; char *temp; @@ -9419,8 +9426,10 @@ tng_function_status DECLSPECDLLEXPORT tng_input_file_set(tng_trajectory_t tng_da return(tng_input_file_init(tng_data)); } -tng_function_status tng_output_file_get(const tng_trajectory_t tng_data, - char *file_name, const int max_len) +tng_function_status tng_output_file_get + (const tng_trajectory_t tng_data, + char *file_name, + const int max_len) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); TNG_ASSERT(file_name, "TNG library: file_name must not be a NULL pointer"); @@ -9435,8 +9444,9 @@ tng_function_status tng_output_file_get(const tng_trajectory_t tng_data, return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_output_file_set(tng_trajectory_t tng_data, - const char *file_name) +tng_function_status DECLSPECDLLEXPORT tng_output_file_set + (const tng_trajectory_t tng_data, + const char *file_name) { int len; char *temp; @@ -9473,7 +9483,7 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_set(tng_trajectory_t tng_d } tng_function_status DECLSPECDLLEXPORT tng_output_append_file_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *file_name) { int len; @@ -9597,7 +9607,7 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_get } tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const tng_file_endianness endianness) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -9661,7 +9671,8 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_set tng_function_status DECLSPECDLLEXPORT tng_first_program_name_get (const tng_trajectory_t tng_data, - char *name, const int max_len) + char *name, + const int max_len) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); @@ -9676,8 +9687,9 @@ tng_function_status DECLSPECDLLEXPORT tng_first_program_name_get return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_first_program_name_set(tng_trajectory_t tng_data, - const char *new_name) +tng_function_status DECLSPECDLLEXPORT tng_first_program_name_set + (const tng_trajectory_t tng_data, + const char *new_name) { unsigned int len; @@ -9725,7 +9737,7 @@ tng_function_status DECLSPECDLLEXPORT tng_last_program_name_get } tng_function_status DECLSPECDLLEXPORT tng_last_program_name_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *new_name) { unsigned int len; @@ -9774,7 +9786,7 @@ tng_function_status DECLSPECDLLEXPORT tng_first_user_name_get } tng_function_status DECLSPECDLLEXPORT tng_first_user_name_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *new_name) { unsigned int len; @@ -9825,7 +9837,7 @@ tng_function_status DECLSPECDLLEXPORT tng_last_user_name_get } tng_function_status DECLSPECDLLEXPORT tng_last_user_name_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *new_name) { unsigned int len; @@ -9876,7 +9888,7 @@ tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_get } tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *new_name) { unsigned int len; @@ -9927,7 +9939,7 @@ tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_get } tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *new_name) { unsigned int len; @@ -9979,7 +9991,7 @@ tng_function_status DECLSPECDLLEXPORT tng_first_signature_get } tng_function_status DECLSPECDLLEXPORT tng_first_signature_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *signature) { unsigned int len; @@ -10031,7 +10043,7 @@ tng_function_status DECLSPECDLLEXPORT tng_last_signature_get } tng_function_status DECLSPECDLLEXPORT tng_last_signature_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *signature) { unsigned int len; @@ -10083,7 +10095,7 @@ tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_get } tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *new_name) { unsigned int len; @@ -10129,7 +10141,7 @@ tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_get } tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t len) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -10156,7 +10168,7 @@ tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_get } tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t len) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -10183,7 +10195,7 @@ tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_get } tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const double time) { tng_trajectory_frame_set_t frame_set; @@ -10290,7 +10302,7 @@ tng_function_status DECLSPECDLLEXPORT tng_compression_precision_get } tng_function_status DECLSPECDLLEXPORT tng_compression_precision_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const double precision) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -10301,7 +10313,7 @@ tng_function_status DECLSPECDLLEXPORT tng_compression_precision_set } tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t n) { tng_molecule_t mol; @@ -10711,7 +10723,7 @@ tng_function_status DECLSPECDLLEXPORT tng_current_frame_set_get } tng_function_status DECLSPECDLLEXPORT tng_frame_set_nr_find - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t nr) { int64_t long_stride_length, medium_stride_length; @@ -11035,7 +11047,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_nr_find } tng_function_status DECLSPECDLLEXPORT tng_frame_set_of_frame_find - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame) { int64_t first_frame, last_frame, n_frames_per_frame_set; @@ -11551,7 +11563,7 @@ static TNG_INLINE tng_function_status tng_particle_mapping_get_real_particle */ static tng_function_status tng_file_headers_len_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, int64_t *len) { int64_t orig_pos; @@ -11590,7 +11602,7 @@ static tng_function_status tng_file_headers_len_get } tng_function_status DECLSPECDLLEXPORT tng_file_headers_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode) { int64_t prev_pos = 0; @@ -11631,7 +11643,7 @@ tng_function_status DECLSPECDLLEXPORT tng_file_headers_read } tng_function_status DECLSPECDLLEXPORT tng_file_headers_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode) { int i; @@ -11751,9 +11763,10 @@ tng_function_status DECLSPECDLLEXPORT tng_file_headers_write return(TNG_SUCCESS); } -tng_function_status DECLSPECDLLEXPORT tng_block_read_next(tng_trajectory_t tng_data, - tng_gen_block_t block, - const char hash_mode) +tng_function_status DECLSPECDLLEXPORT tng_block_read_next + (const tng_trajectory_t tng_data, + const tng_gen_block_t block, + const char hash_mode) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); TNG_ASSERT(block, "TNG library: block must be initialised and must not be a NULL pointer."); @@ -11783,7 +11796,7 @@ tng_function_status DECLSPECDLLEXPORT tng_block_read_next(tng_trajectory_t tng_d } tng_function_status DECLSPECDLLEXPORT tng_frame_set_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode) { int64_t file_pos; @@ -11858,7 +11871,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_current_only_data_from_block_id - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode, const int64_t block_id) { @@ -11985,7 +11998,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_current_only_data_from_ } tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode) { int64_t file_pos; @@ -12019,7 +12032,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next } tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next_only_data_from_block_id - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode, const int64_t block_id) { @@ -12077,8 +12090,9 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next_only_data_from_blo return(stat); } -tng_function_status tng_frame_set_write(tng_trajectory_t tng_data, - const char hash_mode) +tng_function_status tng_frame_set_write + (const tng_trajectory_t tng_data, + const char hash_mode) { int i, j; tng_gen_block_t block; @@ -12172,7 +12186,7 @@ tng_function_status tng_frame_set_write(tng_trajectory_t tng_data, } tng_function_status DECLSPECDLLEXPORT tng_frame_set_premature_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char hash_mode) { tng_trajectory_frame_set_t frame_set; @@ -12191,7 +12205,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_premature_write } tng_function_status DECLSPECDLLEXPORT tng_frame_set_new - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t n_frames) { @@ -12376,7 +12390,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_new } tng_function_status DECLSPECDLLEXPORT tng_frame_set_with_time_new - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t n_frames, const double first_frame_time) @@ -12400,7 +12414,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_with_time_new } tng_function_status DECLSPECDLLEXPORT tng_frame_set_first_frame_time_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const double first_frame_time) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -12470,7 +12484,7 @@ tng_function_status DECLSPECDLLEXPORT tng_first_frame_nr_of_next_frame_set_get } static tng_function_status tng_gen_data_block_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t id, const tng_bool is_particle_data, const char *block_name, @@ -12732,7 +12746,7 @@ static tng_function_status tng_gen_data_block_add } tng_function_status DECLSPECDLLEXPORT tng_data_block_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t id, const char *block_name, const char datatype, @@ -12753,7 +12767,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_block_add } tng_function_status DECLSPECDLLEXPORT tng_particle_data_block_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t id, const char *block_name, const char datatype, @@ -12779,10 +12793,10 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_block_add } tng_function_status DECLSPECDLLEXPORT tng_data_block_name_get - (tng_trajectory_t tng_data, - int64_t block_id, + (const tng_trajectory_t tng_data, + const int64_t block_id, char *name, - int max_len) + const int max_len) { int64_t i; tng_trajectory_frame_set_t frame_set; @@ -12882,7 +12896,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_block_name_get tng_function_status DECLSPECDLLEXPORT tng_data_block_dependency_get (const tng_trajectory_t tng_data, - int64_t block_id, + const int64_t block_id, int *block_dependency) { int64_t i; @@ -12955,7 +12969,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_block_dependency_get tng_function_status DECLSPECDLLEXPORT tng_data_block_num_values_per_frame_get (const tng_trajectory_t tng_data, - int64_t block_id, + const int64_t block_id, int64_t *n_values_per_frame) { int64_t i; @@ -13027,7 +13041,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_block_num_values_per_frame_get } tng_function_status DECLSPECDLLEXPORT tng_frame_set_n_frames_of_data_block_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, int64_t *n_frames) { @@ -13108,7 +13122,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_n_frames_of_data_block_get } static tng_function_status tng_frame_gen_data_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const int64_t block_id, const tng_bool is_particle_data, @@ -13594,7 +13608,7 @@ static tng_function_status tng_frame_gen_data_write } tng_function_status DECLSPECDLLEXPORT tng_frame_data_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const int64_t block_id, const void *values, @@ -13612,7 +13626,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_data_write } tng_function_status DECLSPECDLLEXPORT tng_frame_particle_data_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const int64_t block_id, const int64_t val_first_particle, @@ -13844,9 +13858,9 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_values_free } static tng_function_status tng_gen_data_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, - tng_bool is_particle_data, + const tng_bool is_particle_data, union data_values ****values, int64_t *n_frames, int64_t *n_particles, @@ -14118,7 +14132,7 @@ static tng_function_status tng_gen_data_get } tng_function_status DECLSPECDLLEXPORT tng_data_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, union data_values ***values, int64_t *n_frames, @@ -14135,7 +14149,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_get } static tng_function_status tng_gen_data_vector_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, const tng_bool is_particle_data, void **values, @@ -14308,7 +14322,7 @@ static tng_function_status tng_gen_data_vector_get } tng_function_status DECLSPECDLLEXPORT tng_data_vector_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, void **values, int64_t *n_frames, @@ -14328,9 +14342,9 @@ tng_function_status DECLSPECDLLEXPORT tng_data_vector_get } static tng_function_status tng_gen_data_interval_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, - tng_bool is_particle_data, + const tng_bool is_particle_data, const int64_t start_frame_nr, const int64_t end_frame_nr, const char hash_mode, @@ -14651,7 +14665,7 @@ static tng_function_status tng_gen_data_interval_get } tng_function_status DECLSPECDLLEXPORT tng_data_interval_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, @@ -14671,9 +14685,9 @@ tng_function_status DECLSPECDLLEXPORT tng_data_interval_get } static tng_function_status tng_gen_data_vector_interval_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, - tng_bool is_particle_data, + const tng_bool is_particle_data, const int64_t start_frame_nr, const int64_t end_frame_nr, const char hash_mode, @@ -14937,7 +14951,7 @@ static tng_function_status tng_gen_data_vector_interval_get tng_function_status DECLSPECDLLEXPORT tng_data_vector_interval_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, @@ -14960,7 +14974,7 @@ tng_function_status DECLSPECDLLEXPORT tng_data_vector_interval_get } tng_function_status DECLSPECDLLEXPORT tng_particle_data_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, union data_values ****values, int64_t *n_frames, @@ -14979,7 +14993,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_get } tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, void **values, int64_t *n_frames, @@ -15000,7 +15014,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_get } tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, @@ -15022,7 +15036,7 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get } tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_interval_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, const int64_t start_frame_nr, const int64_t end_frame_nr, @@ -15270,7 +15284,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_close } tng_function_status DECLSPECDLLEXPORT tng_util_time_of_frame_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, double *time) { @@ -15304,7 +15318,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_time_of_frame_get /* tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecules_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, int64_t *n_mols, int64_t **molecule_cnt_list, tng_molecule_t *mols) @@ -15333,7 +15347,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecules_get */ /* tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecule_add - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const char *name, const int64_t cnt, tng_molecule_t *mol) @@ -15354,7 +15368,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecule_add } */ tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const tng_molecule_t mol, int64_t *n_particles, char ***names, @@ -15400,8 +15414,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_get } tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_set - (tng_trajectory_t tng_data, - tng_molecule_t mol, + (const tng_trajectory_t tng_data, + const tng_molecule_t mol, const int64_t n_particles, const char **names, const char **types, @@ -15456,7 +15470,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_set } tng_function_status DECLSPECDLLEXPORT tng_util_pos_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, float **positions, int64_t *stride_length) { int64_t n_frames, n_particles, n_values_per_frame; @@ -15485,7 +15499,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_read } tng_function_status DECLSPECDLLEXPORT tng_util_vel_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, float **velocities, int64_t *stride_length) { int64_t n_frames, n_particles, n_values_per_frame; @@ -15514,7 +15528,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_read } tng_function_status DECLSPECDLLEXPORT tng_util_force_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, float **forces, int64_t *stride_length) { int64_t n_frames, n_particles, n_values_per_frame; @@ -15543,7 +15557,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_read } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, float **box_shape, int64_t *stride_length) { @@ -15572,7 +15586,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read } tng_function_status DECLSPECDLLEXPORT tng_util_particle_data_next_frame_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, void **values, char *data_type, @@ -15736,7 +15750,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_particle_data_next_frame_read } tng_function_status DECLSPECDLLEXPORT tng_util_non_particle_data_next_frame_read - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, void **values, char *data_type, @@ -15895,7 +15909,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_non_particle_data_next_frame_read } tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_range - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **positions, @@ -15928,7 +15942,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_range } tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_range - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **velocities, @@ -15961,7 +15975,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_range } tng_function_status DECLSPECDLLEXPORT tng_util_force_read_range - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **forces, @@ -15994,7 +16008,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_read_range } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read_range - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t first_frame, const int64_t last_frame, float **box_shape, @@ -16026,7 +16040,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read_range } tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_interval_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i, const int64_t n_values_per_frame, const int64_t block_id, @@ -16167,7 +16181,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_interval_set } tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_interval_double_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i, const int64_t n_values_per_frame, const int64_t block_id, @@ -16286,7 +16300,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_interval_double_set } tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_frequency_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i, const int64_t n_values_per_frame, const int64_t block_id, @@ -16302,7 +16316,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_frequency_set compression)); } tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_interval_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16316,7 +16330,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_interval_set } tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_interval_double_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16330,7 +16344,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_interval_double_set } tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_frequency_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { fprintf(stderr, "TNG library: Using obsolete function tng_util_pos_write_frequency_set(). " @@ -16339,7 +16353,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_frequency_set } tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_interval_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16353,7 +16367,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_interval_set } tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_interval_double_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16367,7 +16381,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_interval_double_set } tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_frequency_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { fprintf(stderr, "TNG library: Using obsolete function tng_util_vel_write_frequency_set(). " @@ -16376,7 +16390,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_frequency_set } tng_function_status DECLSPECDLLEXPORT tng_util_force_write_interval_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16390,7 +16404,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_write_interval_set } tng_function_status DECLSPECDLLEXPORT tng_util_force_write_interval_double_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16404,7 +16418,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_write_interval_double_set } tng_function_status DECLSPECDLLEXPORT tng_util_force_write_frequency_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { fprintf(stderr, "TNG library: Using obsolete function tng_util_force_write_frequency_set(). " @@ -16413,7 +16427,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_write_frequency_set } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_interval_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16427,7 +16441,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_interval_set } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_interval_double_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); @@ -16441,7 +16455,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_interval_double_s } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_frequency_set - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t i) { fprintf(stderr, "TNG library: Using obsolete function tng_util_box_shape_write_frequency_set(). " @@ -16450,7 +16464,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_frequency_set } tng_function_status DECLSPECDLLEXPORT tng_util_generic_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *values, const int64_t n_values_per_frame, @@ -16662,7 +16676,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write } tng_function_status DECLSPECDLLEXPORT tng_util_generic_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *values, const int64_t n_values_per_frame, @@ -16875,7 +16889,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_pos_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *positions) { @@ -16889,7 +16903,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_write } tng_function_status DECLSPECDLLEXPORT tng_util_pos_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *positions) { @@ -16903,7 +16917,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_vel_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *velocities) { @@ -16917,7 +16931,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_write } tng_function_status DECLSPECDLLEXPORT tng_util_vel_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *velocities) { @@ -16931,7 +16945,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_force_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *forces) { @@ -16945,7 +16959,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_write } tng_function_status DECLSPECDLLEXPORT tng_util_force_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *forces) { @@ -16959,7 +16973,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const float *box_shape) { @@ -16973,7 +16987,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double *box_shape) { @@ -16987,7 +17001,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_generic_with_time_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *values, @@ -17037,7 +17051,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_with_time_write } tng_function_status DECLSPECDLLEXPORT tng_util_generic_with_time_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *values, @@ -17087,7 +17101,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_with_time_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *positions) @@ -17104,7 +17118,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_write } tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *positions) @@ -17123,7 +17137,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *velocities) @@ -17142,7 +17156,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_write } tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *velocities) @@ -17161,7 +17175,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *forces) @@ -17178,7 +17192,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_write } tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *forces) @@ -17196,7 +17210,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const float *box_shape) @@ -17213,7 +17227,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_write } tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_double_write - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t frame_nr, const double time, const double *box_shape) @@ -17232,7 +17246,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_double_write } tng_function_status DECLSPECDLLEXPORT tng_util_frame_current_compression_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, int64_t *codec_id, double *factor) @@ -17342,7 +17356,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_frame_current_compression_get } tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_next_frame_present_data_blocks_find - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, int64_t current_frame, const int64_t n_requested_data_block_ids, const int64_t *requested_data_block_ids, @@ -17630,7 +17644,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_next_frame_present_dat /* tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_all_data_block_types_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, int64_t *n_data_blocks, int64_t **data_block_ids, char ***data_block_names, @@ -17680,7 +17694,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_all_data_block_types_g } */ tng_function_status DECLSPECDLLEXPORT tng_util_prepare_append_after_frame - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t prev_frame) { tng_function_status stat; @@ -17706,7 +17720,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_prepare_append_after_frame } tng_function_status DECLSPECDLLEXPORT tng_util_num_frames_with_data_of_block_id_get - (tng_trajectory_t tng_data, + (const tng_trajectory_t tng_data, const int64_t block_id, int64_t *n_frames) { |