diff options
| -rw-r--r-- | include/tng_io.h | 45 | ||||
| -rw-r--r-- | src/lib/tng_io.c | 1298 |
2 files changed, 383 insertions, 960 deletions
diff --git a/include/tng_io.h b/include/tng_io.h index 832379b..07ce96e 100644 --- a/include/tng_io.h +++ b/include/tng_io.h @@ -344,9 +344,9 @@ typedef unsigned __int64 uint64_t; #define TNG_MAX_STR_LEN 1024 #ifndef NDEBUG -#define TNG_ASSERT(cnd, msg) if(!cnd) {printf("%s\n", msg); assert(cnd);} +#define TNG_ASSERT(cnd, msg) if(!(cnd)) {printf("%s\n", msg); assert(cnd);} #else -#define TNG_ASSERT(cnd, msg) ((void) 0) +#define TNG_ASSERT(cnd, msg) (void)0; #endif /** Flag to specify the endianness of a TNG file */ @@ -966,7 +966,7 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frames_get * @details When creating a molecular system the number of particles are set * automatically. This should only be used when there is no molecular system * specified or if the number of atoms needs to be overridden for some reason. - * @return TNG_SUCCESS (0) if succesful. + * @return TNG_SUCCESS (0) if successful. */ tng_function_status DECLSPECDLLEXPORT tng_implicit_num_particles_set (tng_trajectory_t tng_data, @@ -1001,7 +1001,7 @@ tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get * @param mol_cnt_list is a list of the count of each molecule in the * mol system. This is a pointer to the list in the TNG container, which * means that it should be handled carefully. - * @return TNG_SUCCESS (0) if succesful or TNG_FAILURE(1) if the list of + * @return TNG_SUCCESS (0) if successful or TNG_FAILURE(1) if the list of * molecule counts was not valid. */ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_list_get @@ -2260,22 +2260,16 @@ tng_function_status DECLSPECDLLEXPORT tng_util_time_of_frame_get * @brief High-level function for getting the molecules in the mol system. * @param tng_data is the trajectory containing the mol system. * @param n_mols is set to the number of molecules in the system. - * @param molecule_cnt_list will be a copy of the counts of each molecule + * @param molecule_cnt_list will be pointing to the list of counts of each molecule * in the mol system. - * @param mols will be a list of copies of the molecules in the mol system. - * @details Memory is reserved for molecule_cnt_list and mols in this function. - * If the pointers do not point at already allocated memory they must be NULL - * pointers so that new memory can be reserved. The memory of molecule_cnt_list - * and mols must be freed afterwards. - * mols will contain copies of the molecules in the mol system, but these - * molecules still contain pointers to the actual atoms and residues etc., which - * means that the data of the molecules should be handled with care. + * @param mols pointing to the list of molecules in the mol system. + * @return TNG_SUCCESS (0) if successful. */ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecules_get (tng_trajectory_t tng_data, int64_t *n_mols, - int64_t **molecule_cnt_list, - tng_molecule_t **mols); + int64_t *molecule_cnt_list, + tng_molecule_t *mols); /* // tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecule_add @@ -2313,6 +2307,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecules_get * @param positions will be set to point at a 1-dimensional array of floats, * which will contain the positions. The data is stored sequentially in order * of frames. For each frame the positions (x, y and z coordinates) are stored. + * The variable may point at already allocated memory or be a NULL pointer. * The memory must be freed afterwards. * @param stride_length will be set to the writing interval of the stored data. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error @@ -2330,7 +2325,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_read * @param tng_data is the trajectory to read from. * @param velocities will be set to point at a 1-dimensional array of floats, * which will contain the velocities. The data is stored sequentially in order - * of frames. For each frame the velocities (in x, y and z) are stored. + * of frames. For each frame the velocities (in x, y and z) are stored. The + * variable may point at already allocated memory or be a NULL pointer. * The memory must be freed afterwards. * @param stride_length will be set to the writing interval of the stored data. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error @@ -2348,7 +2344,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_read * @param tng_data is the trajectory to read from. * @param forces will be set to point at a 1-dimensional array of floats, * which will contain the forces. The data is stored sequentially in order - * of frames. For each frame the forces (in x, y and z) are stored. + * of frames. For each frame the forces (in x, y and z) are stored. The + * variable may point at already allocated memory or be a NULL pointer. * The memory must be freed afterwards. * @param stride_length will be set to the writing interval of the stored data. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error @@ -2365,7 +2362,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_read * @param tng_data is the trajectory to read from. * @param box_shape will be set to point at a 1-dimensional array of floats, * which will contain the box shape. The data is stored sequentially in order - * of frames. For each frame the box shape is stored as nine values. + * of frames. For each frame the box shape is stored as nine values. The + * variable may point at already allocated memory or be a NULL pointer. * If the box shape is not modified during the trajectory, but as general data, * that will be returned instead. * @param stride_length will be set to the writing interval of the stored data. @@ -2387,6 +2385,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read * @param positions will be set to point at a 1-dimensional array of floats, * which will contain the positions. The data is stored sequentially in order * of frames. For each frame the positions (x, y and z coordinates) are stored. + * The variable may point at already allocated memory or be a NULL pointer. * The memory must be freed afterwards. * @param stride_length will be set to the writing interval of the stored data. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error @@ -2408,7 +2407,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_range * @param last_frame is the last frame to return position data from. * @param velocities will be set to point at a 1-dimensional array of floats, * which will contain the velocities. The data is stored sequentially in order - * of frames. For each frame the velocities (in x, y and z) are stored. + * of frames. For each frame the velocities (in x, y and z) are stored. The + * variable may point at already allocated memory or be a NULL pointer. * The memory must be freed afterwards. * @param stride_length will be set to the writing interval of the stored data. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error @@ -2430,7 +2430,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_range * @param last_frame is the last frame to return position data from. * @param forces will be set to point at a 1-dimensional array of floats, * which will contain the forces. The data is stored sequentially in order - * of frames. For each frame the forces (in x, y and z) are stored. + * of frames. For each frame the forces (in x, y and z) are stored. The + * variable may point at already allocated memory or be a NULL pointer. * The memory must be freed afterwards. * @param stride_length will be set to the writing interval of the stored data. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error @@ -2454,7 +2455,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_read_range * which will contain the box shape. The data is stored sequentially in order * of frames. For each frame the box shape is stored as nine values. * If the box shape is not modified during the trajectory, but as general data, - * that will be returned instead. + * that will be returned instead. The + * variable may point at already allocated memory or be a NULL pointer. + * The memory must be freed afterwards. * @param stride_length will be set to the writing interval of the stored data. * @return TNG_SUCCESS (0) if successful, TNG_FAILURE (1) if a minor error * has occured (such as invalid mode) or TNG_CRITICAL (2) if a major error diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index d4f8e03..efdee8c 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -425,16 +425,6 @@ static TNG_INLINE double tng_max_d(double a, double b) } */ -static TNG_INLINE tng_function_status tng_check_trajectory_container - (const tng_trajectory_t tng_data) -{ - if(tng_data == 0) - { - return(TNG_FAILURE); - } - return(TNG_SUCCESS); -} - /** This function swaps the byte order of a 32 bit numerical variable * to big endian. * It does not only work with integer, but e.g. floats need casting. @@ -485,7 +475,6 @@ static tng_function_status tng_swap_byte_order_big_endian_32 static tng_function_status tng_swap_byte_order_big_endian_64 (const tng_trajectory_t tng_data, int64_t *v) { - TNG_ASSERT(v != 0, "NULL pointer when swapping byte order."); switch(tng_data->endianness_64) { case TNG_LITTLE_ENDIAN_64: /* Byte order is reversed. */ @@ -538,7 +527,6 @@ static tng_function_status tng_swap_byte_order_big_endian_64 static tng_function_status tng_swap_byte_order_little_endian_32 (const tng_trajectory_t tng_data, int32_t *v) { - TNG_ASSERT(v != 0, "NULL pointer when swapping byte order."); switch(tng_data->endianness_32) { case TNG_LITTLE_ENDIAN_32: /* Already correct */ @@ -577,7 +565,6 @@ static tng_function_status tng_swap_byte_order_little_endian_32 static tng_function_status tng_swap_byte_order_little_endian_64 (const tng_trajectory_t tng_data, int64_t *v) { - TNG_ASSERT(v != 0, "NULL pointer when swapping byte order."); switch(tng_data->endianness_64) { case TNG_LITTLE_ENDIAN_64: /* Already correct */ @@ -655,12 +642,10 @@ static tng_function_status tng_md5_hash_match_verify(tng_gen_block_t block, md5_state_t md5_state; char hash[TNG_MD5_HASH_LEN]; - TNG_ASSERT(block != 0, "Block not set (NULL) when verifying MD5 hash."); if(block->block_contents_size == 0) { return(TNG_FAILURE); } - TNG_ASSERT(block->block_contents != 0, "Block contents not set (NULL) when generating MD5 hash."); if(strncmp(block->md5_hash, "\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0\0", 16) == 0) { @@ -695,14 +680,14 @@ static tng_function_status tng_input_file_init(tng_trajectory_t tng_data) { if(!tng_data->input_file_path) { - printf("TNG library: TNG library: No file specified for reading. %s: %d\n", + printf("TNG library: No file specified for reading. %s: %d\n", __FILE__, __LINE__); return(TNG_CRITICAL); } tng_data->input_file = fopen(tng_data->input_file_path, "r"); if(!tng_data->input_file) { - printf("TNG library: TNG library: Cannot open file %s. %s: %d\n", + printf("TNG library: Cannot open file %s. %s: %d\n", tng_data->input_file_path, __FILE__, __LINE__); return(TNG_CRITICAL); } @@ -721,7 +706,7 @@ static tng_function_status tng_output_file_init(tng_trajectory_t tng_data) { if(!tng_data->output_file_path) { - printf("TNG library: TNG library: No file specified for writing. %s: %d\n", + printf("TNG library: No file specified for writing. %s: %d\n", __FILE__, __LINE__); return(TNG_CRITICAL); } @@ -730,7 +715,7 @@ static tng_function_status tng_output_file_init(tng_trajectory_t tng_data) if(!tng_data->output_file) { - printf("TNG library: TNG library: Cannot open file %s. %s: %d\n", + printf("TNG library: Cannot open file %s. %s: %d\n", tng_data->output_file_path, __FILE__, __LINE__); return(TNG_CRITICAL); } @@ -752,7 +737,7 @@ static tng_function_status tng_block_init(struct tng_gen_block **block_p) if(!*block_p) { - printf("TNG library: TNG library: Cannot allocate memory (%lu bytes). %s: %d\n", + printf("TNG library: Cannot allocate memory (%lu bytes). %s: %d\n", sizeof(struct tng_gen_block), __FILE__, __LINE__); return(TNG_CRITICAL); } @@ -788,7 +773,7 @@ static tng_function_status tng_block_destroy(struct tng_gen_block **block_p) return(TNG_SUCCESS); } -/* printf("TNG library: TNG library: Destroying block\n"); */ +/* printf("TNG library: Destroying block\n"); */ if(block->name) { free(block->name); @@ -831,7 +816,7 @@ static tng_function_status tng_block_header_read if(fread(&block->header_contents_size, sizeof(block->header_contents_size), 1, tng_data->input_file) == 0) { - printf("TNG library: TNG library: Cannot read header size. %s: %d\n", + printf("TNG library: Cannot read header size. %s: %d\n", __FILE__, __LINE__); return(TNG_CRITICAL); } @@ -1059,7 +1044,7 @@ static tng_function_status tng_block_header_write { int name_len, offset = 0; - TNG_ASSERT(block != 0, "Trying to write uninitialized block (NULL pointer)."); + TNG_ASSERT(block != 0, "TNG library: Trying to write uninitialized block (NULL pointer)."); if(tng_output_file_init(tng_data) != TNG_SUCCESS) { @@ -1198,7 +1183,7 @@ static tng_function_status tng_general_info_block_read void *temp; - TNG_ASSERT(block != 0, "Trying to read data to an uninitialized block (NULL pointer)"); + TNG_ASSERT(block != 0, "TNG library: Trying to read data to an uninitialized block (NULL pointer)"); if(tng_input_file_init(tng_data) != TNG_SUCCESS) { @@ -1841,7 +1826,7 @@ static tng_function_status tng_chain_data_read(tng_trajectory_t tng_data, { int len; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); memcpy(&chain->id, block->block_contents+*offset, sizeof(chain->id)); @@ -1895,7 +1880,7 @@ static tng_function_status tng_chain_data_write(tng_trajectory_t tng_data, { int len; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); memcpy(block->block_contents+*offset, &chain->id, sizeof(chain->id)); if(tng_data->output_endianness_swap_func_64) @@ -1945,7 +1930,7 @@ static tng_function_status tng_residue_data_read(tng_trajectory_t tng_data, { int len; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); memcpy(&residue->id, block->block_contents+*offset, sizeof(residue->id)); @@ -1999,7 +1984,7 @@ static tng_function_status tng_residue_data_write(tng_trajectory_t tng_data, { int len; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); memcpy(block->block_contents+*offset, &residue->id, sizeof(residue->id)); if(tng_data->output_endianness_swap_func_64) @@ -2049,7 +2034,7 @@ static tng_function_status tng_atom_data_read(tng_trajectory_t tng_data, { int len; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); memcpy(&atom->id, block->block_contents+*offset, sizeof(atom->id)); @@ -2096,7 +2081,7 @@ static tng_function_status tng_atom_data_write(tng_trajectory_t tng_data, { int len; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); memcpy(block->block_contents+*offset, &atom->id, sizeof(atom->id)); @@ -4548,7 +4533,7 @@ static tng_function_status tng_particle_data_read &tng_data->current_trajectory_frame_set; char block_type_flag; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); switch(datatype) { @@ -5483,7 +5468,7 @@ static tng_function_status tng_data_read(tng_trajectory_t tng_data, &tng_data->current_trajectory_frame_set; char block_type_flag; - TNG_ASSERT(offset != 0, "Offset must not be a NULL pointer."); + TNG_ASSERT(offset != 0, "TNG library: offset must not be a NULL pointer."); /* printf("TNG library: %s\n", block->name);*/ @@ -6872,16 +6857,9 @@ tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, const char *new_name) { unsigned int len; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -6913,16 +6891,9 @@ tng_function_status tng_atom_type_set(tng_trajectory_t tng_data, const char *new_type) { unsigned int len; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); len = tng_min_i((int)strlen(new_type) + 1, TNG_MAX_STR_LEN); @@ -6989,16 +6960,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_add int id; int64_t i; tng_bool found_id = TNG_TRUE; - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); /* Find an unused ID */ id = 0; @@ -7032,14 +6995,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_w_id_add int64_t *new_molecule_cnt_list, i; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } - + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); new_molecules = realloc(tng_data->molecules, sizeof(struct tng_molecule) * @@ -7104,17 +7060,9 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_name_set const char *new_name) { unsigned int len; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } - + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -7147,15 +7095,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_get int64_t *cnt) { int64_t i, index = -1; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); for(i = tng_data->n_molecules; i--;) { @@ -7180,15 +7121,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_set const int64_t cnt) { int64_t i, old_cnt, index = -1; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); for(i = tng_data->n_molecules; i--;) { @@ -7218,15 +7152,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_find tng_molecule_t *molecule) { int64_t i, n_molecules; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); n_molecules = tng_data->n_molecules; @@ -7255,16 +7182,9 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find tng_chain_t *chain) { int64_t i, n_chains; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); n_chains = molecule->n_chains; @@ -7306,13 +7226,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_w_id_add tng_chain_t new_chains; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); new_chains = realloc(molecule->chains, sizeof(struct tng_chain) * @@ -7365,15 +7279,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_bond_add { int64_t i; tng_bond_t new_bonds; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); for(i = 0; i < molecule->n_bonds; i++) { @@ -7419,16 +7326,9 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_name_set const char *new_name) { unsigned int len; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -7463,16 +7363,9 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_find tng_residue_t *residue) { int64_t i, n_residues; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); n_residues = chain->n_residues; @@ -7513,15 +7406,9 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_w_id_add int64_t i, curr_index; tng_residue_t new_residues, temp_residue, last_residue; tng_molecule_t molecule = chain->molecule; - tng_function_status stat; + tng_function_status stat = TNG_SUCCESS; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); if(chain->n_residues) { @@ -7608,16 +7495,9 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_name_set(tng_trajectory_t tng_ const char *new_name) { unsigned int len; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -7667,15 +7547,9 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_atom_w_id_add int64_t i; tng_atom_t new_atoms; tng_molecule_t molecule = residue->chain->molecule; - tng_function_status stat; + tng_function_status stat = TNG_SUCCESS; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); if(!residue->n_atoms) { @@ -7814,15 +7688,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_name_of_particle_nr_get int64_t cnt = 0, i, *molecule_cnt_list = 0; tng_molecule_t mol; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -7860,15 +7727,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_id_of_particle_nr_get int64_t cnt = 0, i, *molecule_cnt_list = 0; tng_molecule_t mol; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -7903,15 +7763,8 @@ tng_function_status DECLSPECDLLEXPORT tng_molsystem_bonds_get int64_t from_atom, to_atom, *molecule_cnt_list = 0; tng_molecule_t mol; tng_bond_t bond; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -7972,15 +7825,8 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_name_of_particle_nr_get tng_molecule_t mol; tng_atom_t atom; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -8025,15 +7871,8 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_name_of_particle_nr_get tng_molecule_t mol; tng_atom_t atom; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -8077,15 +7916,8 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_id_of_particle_nr_get tng_molecule_t mol; tng_atom_t atom; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -8124,15 +7956,8 @@ tng_function_status DECLSPECDLLEXPORT tng_global_residue_id_of_particle_nr_get tng_molecule_t mol; tng_atom_t atom; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -8175,15 +8000,8 @@ tng_function_status DECLSPECDLLEXPORT tng_atom_name_of_particle_nr_get tng_molecule_t mol; tng_atom_t atom; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -8224,15 +8042,8 @@ tng_function_status tng_atom_type_of_particle_nr_get tng_molecule_t mol; tng_atom_t atom; tng_bool found = TNG_FALSE; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_molecule_cnt_list_get(tng_data, &molecule_cnt_list); @@ -8272,15 +8083,8 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_mapping_add int64_t i; tng_particle_mapping_t mapping; tng_trajectory_frame_set_t frame_set; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); frame_set = &tng_data->current_trajectory_frame_set; @@ -8362,8 +8166,6 @@ tng_function_status DECLSPECDLLEXPORT tng_trajectory_init(tng_trajectory_t *tng_ tng_trajectory_frame_set_t frame_set; tng_trajectory_t tng_data; - TNG_ASSERT(*tng_data_p == 0, "Pointer to tng_trajectory_t must be NULL to initialise the trajectory"); - *tng_data_p = malloc(sizeof(struct tng_trajectory)); if(!*tng_data_p) { @@ -8894,8 +8696,8 @@ tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_from_src(tng_trajector tng_trajectory_frame_set_t frame_set; tng_trajectory_t dest; - TNG_ASSERT(src != 0, "Source trajectory must not be NULL."); - TNG_ASSERT(*dest_p == 0, "Pointer to tng_trajectory_t must be NULL to initialise the trajectory"); + TNG_ASSERT(src != 0, "TNG library: Source trajectory must not be NULL."); + TNG_ASSERT(*dest_p == 0, "TNG library: Pointer to tng_trajectory_t must be NULL to initialise the trajectory"); *dest_p = malloc(sizeof(struct tng_trajectory)); if(!*dest_p) @@ -9012,17 +8814,8 @@ tng_function_status DECLSPECDLLEXPORT tng_trajectory_init_from_src(tng_trajector tng_function_status DECLSPECDLLEXPORT tng_input_file_get(const tng_trajectory_t tng_data, char *file_name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(file_name, "file_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + 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"); strncpy(file_name, tng_data->input_file_path, max_len - 1); file_name[max_len - 1] = 0; @@ -9039,17 +8832,10 @@ tng_function_status DECLSPECDLLEXPORT tng_input_file_set(tng_trajectory_t tng_da { unsigned int len; char *temp; - tng_function_status stat; - TNG_ASSERT(file_name, "file_name must not be a NULL pointer"); + 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"); - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } if(tng_data->input_file_path && strcmp(tng_data->input_file_path, file_name) == 0) @@ -9082,17 +8868,8 @@ tng_function_status DECLSPECDLLEXPORT tng_input_file_set(tng_trajectory_t tng_da tng_function_status tng_output_file_get(const tng_trajectory_t tng_data, char *file_name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(file_name, "file_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + 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"); strncpy(file_name, tng_data->output_file_path, max_len - 1); file_name[max_len - 1] = 0; @@ -9109,17 +8886,9 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_set(tng_trajectory_t tng_d { int len; char *temp; - tng_function_status stat; - TNG_ASSERT(file_name, "file_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + 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"); if(tng_data->output_file_path && strcmp(tng_data->output_file_path, file_name) == 0) @@ -9154,17 +8923,9 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_get { tng_endianness_32 end_32; tng_endianness_64 end_64; - tng_function_status stat; - TNG_ASSERT(endianness, "endianness must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(endianness, "TNG library: endianness must not be a NULL pointer"); if(tng_data->output_endianness_swap_func_32) { @@ -9238,15 +8999,7 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_set (tng_trajectory_t tng_data, const tng_file_endianness endianness) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); /* Tne endianness cannot be changed if the data has already been written * to the output file. */ @@ -9309,17 +9062,8 @@ tng_function_status DECLSPECDLLEXPORT tng_first_program_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(name, "name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); strncpy(name, tng_data->first_program_name, max_len - 1); name[max_len - 1] = 0; @@ -9335,17 +9079,9 @@ tng_function_status DECLSPECDLLEXPORT tng_first_program_name_set(tng_trajectory_ const char *new_name) { unsigned int len; - tng_function_status stat; - TNG_ASSERT(new_name, "new_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer"); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9374,17 +9110,8 @@ tng_function_status DECLSPECDLLEXPORT tng_last_program_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(name, "name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); strncpy(name, tng_data->last_program_name, max_len - 1); name[max_len - 1] = 0; @@ -9401,17 +9128,9 @@ tng_function_status DECLSPECDLLEXPORT tng_last_program_name_set const char *new_name) { unsigned int len; - tng_function_status stat; - - TNG_ASSERT(new_name, "new_name must not be a NULL pointer"); - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer"); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9440,17 +9159,8 @@ tng_function_status DECLSPECDLLEXPORT tng_first_user_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(name, "name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); strncpy(name, tng_data->first_user_name, max_len - 1); name[max_len - 1] = 0; @@ -9467,17 +9177,9 @@ tng_function_status DECLSPECDLLEXPORT tng_first_user_name_set const char *new_name) { unsigned int len; - tng_function_status stat; - TNG_ASSERT(new_name, "new_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer"); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9508,17 +9210,8 @@ tng_function_status DECLSPECDLLEXPORT tng_last_user_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(name, "name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); strncpy(name, tng_data->last_user_name, max_len - 1); name[max_len - 1] = 0; @@ -9535,17 +9228,9 @@ tng_function_status DECLSPECDLLEXPORT tng_last_user_name_set const char *new_name) { unsigned int len; - tng_function_status stat; - TNG_ASSERT(new_name, "new_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer"); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9576,17 +9261,8 @@ tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(name, "name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); strncpy(name, tng_data->first_computer_name, max_len - 1); name[max_len - 1] = 0; @@ -9603,17 +9279,9 @@ tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_set const char *new_name) { unsigned int len; - tng_function_status stat; - TNG_ASSERT(new_name, "new_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer"); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9644,17 +9312,8 @@ tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { - TNG_ASSERT(name, "name must not be a NULL pointer"); - - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); strncpy(name, tng_data->last_computer_name, max_len - 1); name[max_len - 1] = 0; @@ -9671,17 +9330,9 @@ tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_set const char *new_name) { unsigned int len; - tng_function_status stat; - TNG_ASSERT(new_name, "new_name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer"); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9713,17 +9364,8 @@ tng_function_status DECLSPECDLLEXPORT tng_first_signature_get (const tng_trajectory_t tng_data, char *signature, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(signature, "signature must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(signature, "TNG library: signature must not be a NULL pointer"); strncpy(signature, tng_data->first_pgp_signature, max_len - 1); signature[max_len - 1] = 0; @@ -9740,17 +9382,9 @@ tng_function_status DECLSPECDLLEXPORT tng_first_signature_set const char *signature) { unsigned int len; - tng_function_status stat; - - TNG_ASSERT(signature, "signature must not be a NULL pointer"); - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(signature, "TNG library: signature must not be a NULL pointer"); len = tng_min_i((int)strlen(signature) + 1, TNG_MAX_STR_LEN); @@ -9782,17 +9416,8 @@ tng_function_status DECLSPECDLLEXPORT tng_last_signature_get (const tng_trajectory_t tng_data, char *signature, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(signature, "signature must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(signature, "TNG library: signature must not be a NULL pointer"); strncpy(signature, tng_data->last_pgp_signature, max_len - 1); signature[max_len - 1] = 0; @@ -9809,17 +9434,9 @@ tng_function_status DECLSPECDLLEXPORT tng_last_signature_set const char *signature) { unsigned int len; - tng_function_status stat; - TNG_ASSERT(signature, "signature must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(signature, "TNG library: signature must not be a NULL pointer"); len = tng_min_i((int)strlen(signature) + 1, TNG_MAX_STR_LEN); @@ -9851,17 +9468,8 @@ tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { - tng_function_status stat; - - TNG_ASSERT(name, "name must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); strncpy(name, tng_data->forcefield_name, max_len - 1); name[max_len - 1] = 0; @@ -9878,17 +9486,9 @@ tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_set const char *new_name) { unsigned int len; - tng_function_status stat; - - TNG_ASSERT(new_name, "new_name must not be a NULL pointer"); - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(new_name, "TNG library: new_name must not be a NULL pointer"); len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9919,17 +9519,8 @@ tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_get (const tng_trajectory_t tng_data, int64_t *len) { - tng_function_status stat; - - TNG_ASSERT(len, "len must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(len, "TNG library: len must not be a NULL pointer"); *len = tng_data->medium_stride_length; @@ -9940,15 +9531,7 @@ tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_set (tng_trajectory_t tng_data, const int64_t len) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); if(len >= tng_data->long_stride_length) { @@ -9963,17 +9546,8 @@ tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_get (const tng_trajectory_t tng_data, int64_t *len) { - tng_function_status stat; - - TNG_ASSERT(len, "len must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(len, "TNG library: len must not be a NULL pointer"); *len = tng_data->long_stride_length; @@ -9984,15 +9558,7 @@ tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_set (tng_trajectory_t tng_data, const int64_t len) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); if(len <= tng_data->medium_stride_length) { @@ -10007,17 +9573,8 @@ tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_get (const tng_trajectory_t tng_data, double *time) { - tng_function_status stat; - - TNG_ASSERT(time, "time must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(time, "TNG library: time must not be a NULL pointer"); *time = tng_data->time_per_frame; @@ -10029,15 +9586,8 @@ tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_set const double time) { tng_trajectory_frame_set_t frame_set; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); frame_set = &tng_data->current_trajectory_frame_set; @@ -10058,17 +9608,8 @@ tng_function_status DECLSPECDLLEXPORT tng_input_file_len_get (const tng_trajectory_t tng_data, int64_t *len) { - tng_function_status stat; - - TNG_ASSERT(len, "len must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(len, "TNG library: len must not be a NULL pointer"); *len = tng_data->input_file_len; @@ -10083,15 +9624,8 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frames_get tng_function_status stat; int64_t file_pos; - TNG_ASSERT(n, "n must not be a NULL pointer"); - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); file_pos = tng_data->last_trajectory_frame_set_input_file_pos; @@ -10143,15 +9677,8 @@ tng_function_status DECLSPECDLLEXPORT tng_num_particles_get (const tng_trajectory_t tng_data, int64_t *n) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); if(tng_data->var_num_atoms_flag == TNG_CONSTANT_N_ATOMS) { @@ -10170,15 +9697,9 @@ tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get int64_t *n) { int64_t *cnt_list = 0, cnt = 0, i; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); tng_molecule_cnt_list_get(tng_data, &cnt_list); @@ -10199,7 +9720,7 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_cnt_list_get if(tng_data->var_num_atoms_flag) { *mol_cnt_list = tng_data->current_trajectory_frame_set. - molecule_cnt_list; + molecule_cnt_list; } else { @@ -10216,15 +9737,8 @@ tng_function_status DECLSPECDLLEXPORT tng_distance_unit_exponential_get (const tng_trajectory_t tng_data, int64_t *exp) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(exp, "TNG library: exp must not be a NULL pointer"); *exp = tng_data->distance_unit_exponential; @@ -10235,15 +9749,7 @@ tng_function_status DECLSPECDLLEXPORT tng_distance_unit_exponential_set (const tng_trajectory_t tng_data, const int64_t exp) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_data->distance_unit_exponential = exp; @@ -10254,15 +9760,8 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frames_per_frame_set_get (const tng_trajectory_t tng_data, int64_t *n) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); *n = tng_data->frame_set_n_frames; @@ -10273,15 +9772,7 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frames_per_frame_set_set (const tng_trajectory_t tng_data, const int64_t n) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_data->frame_set_n_frames = n; @@ -10299,13 +9790,8 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frame_sets_get tng_function_status stat; int64_t cnt = 0; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n, "TNG library: n must not be a NULL pointer"); frame_set = &tng_data->current_trajectory_frame_set; @@ -10439,15 +9925,7 @@ tng_function_status DECLSPECDLLEXPORT tng_current_frame_set_get (tng_trajectory_t tng_data, tng_trajectory_frame_set_t *frame_set_p) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); *frame_set_p = &tng_data->current_trajectory_frame_set; @@ -10464,13 +9942,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_nr_find tng_gen_block_t block; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); frame_set = &tng_data->current_trajectory_frame_set; @@ -10794,13 +10266,7 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_of_frame_find tng_gen_block_t block; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); frame_set = &tng_data->current_trajectory_frame_set; @@ -11139,16 +10605,10 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_next_frame_set_file_pos_get const tng_trajectory_frame_set_t frame_set, int64_t *pos) { - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(frame_set, "TNG library: frame_set not initialised before accessing data."); + TNG_ASSERT(pos, "TNG library: pos must not be a NULL pointer"); *pos = frame_set->next_frame_set_file_pos; @@ -11160,16 +10620,10 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_prev_frame_set_file_pos_get const tng_trajectory_frame_set_t frame_set, int64_t *pos) { - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(frame_set, "TNG library: frame_set not initialised before accessing data."); + TNG_ASSERT(pos, "TNG library: pos must not be a NULL pointer"); *pos = frame_set->prev_frame_set_file_pos; @@ -11182,16 +10636,11 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_frame_range_get int64_t *first_frame, int64_t *last_frame) { - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(first_frame, "TNG library: first_frame must not be a NULL pointer"); + TNG_ASSERT(last_frame, "TNG library: last_frame must not be a NULL pointer"); + TNG_ASSERT(frame_set, "TNG library: frame_set must not be a NULL pointer"); *first_frame = frame_set->first_frame; *last_frame = *first_frame + frame_set->n_frames - 1; @@ -11271,20 +10720,14 @@ static TNG_INLINE tng_function_status tng_particle_mapping_get_real_particle } */ -tng_function_status DECLSPECDLLEXPORT tng_file_headers_read(tng_trajectory_t tng_data, - const char hash_mode) +tng_function_status DECLSPECDLLEXPORT tng_file_headers_read + (tng_trajectory_t tng_data, + const char hash_mode) { int cnt = 0, prev_pos = 0; tng_gen_block_t block; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); tng_data->n_trajectory_frame_sets = 0; @@ -11332,22 +10775,14 @@ tng_function_status DECLSPECDLLEXPORT tng_file_headers_write(tng_trajectory_t tn { int i; tng_gen_block_t data_block; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); if(tng_output_file_init(tng_data) != TNG_SUCCESS) { return(TNG_CRITICAL); } - if(tng_general_info_block_write(tng_data, hash_mode) != TNG_SUCCESS) { @@ -11390,15 +10825,8 @@ tng_function_status DECLSPECDLLEXPORT tng_block_read_next(tng_trajectory_t tng_d tng_gen_block_t block, const char hash_mode) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + 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."); switch(block->id) { @@ -11432,13 +10860,9 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next(tng_trajectory_t t tng_gen_block_t block; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(tng_data->first_trajectory_frame_set_input_file_pos || tng_data->current_trajectory_frame_set.next_frame_set_file_pos, "TNG library: pos must not be a NULL pointer"); + if(tng_input_file_init(tng_data) != TNG_SUCCESS) { @@ -11531,16 +10955,9 @@ tng_function_status tng_frame_set_write(tng_trajectory_t tng_data, int i, j; tng_gen_block_t block; tng_trajectory_frame_set_t frame_set; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); frame_set = &tng_data->current_trajectory_frame_set; @@ -11630,15 +11047,10 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_new tng_particle_mapping_t mapping; FILE *temp = tng_data->input_file; int64_t curr_pos; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(first_frame >= 0, "TNG library: first_frame must be positive."); + TNG_ASSERT(n_frames >= 0, "TNG library: n_frames must be positive."); frame_set = &tng_data->current_trajectory_frame_set; @@ -11836,13 +11248,11 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_with_time_new { tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(first_frame >= 0, "TNG library: first_frame must be positive."); + TNG_ASSERT(n_frames >= 0, "TNG library: n_frames must be positive."); + TNG_ASSERT(first_frame_time >= 0, "TNG library: first_frame_time must be positive."); + stat = tng_frame_set_new(tng_data, first_frame, n_frames); if(stat != TNG_SUCCESS) @@ -11858,15 +11268,8 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_first_frame_time_set (tng_trajectory_t tng_data, const double first_frame_time) { - tng_function_status stat; - - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(first_frame_time >= 0, "TNG library: first_frame_time must be positive."); tng_data->current_trajectory_frame_set.first_frame_time = first_frame_time; @@ -11891,15 +11294,11 @@ tng_function_status DECLSPECDLLEXPORT tng_data_block_add char **first_dim_values; char *new_data_c=new_data; int64_t n_frames_div; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(block_name, "TNG library: block_name mustnot be a NULL pointer."); + TNG_ASSERT(n_frames > 0, "TNG library: n_frames must be a positive integer."); + TNG_ASSERT(n_values_per_frame > 0, "TNG library: n_values_per_frame must be a positive integer."); frame_set = &tng_data->current_trajectory_frame_set; @@ -12041,15 +11440,14 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_block_add tng_trajectory_frame_set_t frame_set; tng_particle_data_t data; char *new_data_c=new_data; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(block_name, "TNG library: block_name mustnot be a NULL pointer."); + TNG_ASSERT(n_frames > 0, "TNG library: n_frames must be a positive integer."); + TNG_ASSERT(n_values_per_frame > 0, "TNG library: n_values_per_frame must be a positive integer."); + TNG_ASSERT(num_first_particle >= 0, "TNG library: num_first_particle must be >= 0."); + TNG_ASSERT(n_particles >= 0, "TNG library: n_particles must be >= 0."); + frame_set = &tng_data->current_trajectory_frame_set; @@ -12208,13 +11606,9 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_data_write char dependency, sparse_data, datatype; void *copy; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(values, "TNG library: values must not be a NULL pointer."); if(tng_output_file_init(tng_data) != TNG_SUCCESS) { @@ -12632,13 +12026,11 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_particle_data_write char dependency, sparse_data, datatype; void *copy; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(values, "TNG library: values must not be a NULL pointer."); + TNG_ASSERT(val_first_particle >= 0, "TNG library: val_first_particle must be >= 0."); + TNG_ASSERT(val_n_particles >= 0, "TNG library: val_n_particles must be >= 0."); if(tng_output_file_init(tng_data) != TNG_SUCCESS) { @@ -13158,7 +12550,7 @@ static tng_function_status tng_data_values_alloc int64_t i; tng_function_status stat; - if(n_frames == 0 || n_values_per_frame == 0) + if(n_frames <= 0 || n_values_per_frame <= 0) { return(TNG_FAILURE); } @@ -13210,17 +12602,8 @@ tng_function_status DECLSPECDLLEXPORT tng_data_values_free const char type) { int64_t i, j; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } - if(values) { for(i = 0; i < n_frames; i++) @@ -13329,17 +12712,8 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_values_free const char type) { int64_t i, j, k; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } - if(values) { for(i = 0; i < n_frames; i++) @@ -13390,13 +12764,10 @@ tng_function_status DECLSPECDLLEXPORT tng_data_get tng_gen_block_t block; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n_frames, "TNG library: n_frames must not be a NULL pointer."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); frame_set = &tng_data->current_trajectory_frame_set; @@ -13530,13 +12901,11 @@ tng_function_status tng_data_vector_get(tng_trajectory_t tng_data, void *temp; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n_frames, "TNG library: n_frames must not be a NULL pointer."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); frame_set = &tng_data->current_trajectory_frame_set; @@ -13650,13 +13019,10 @@ tng_function_status DECLSPECDLLEXPORT tng_data_interval_get tng_gen_block_t block; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(start_frame_nr <= end_frame_nr, "TNG library: start_frame_nr must not be higher than tne end_frame_nr."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); block_index = -1; @@ -13855,13 +13221,11 @@ tng_function_status DECLSPECDLLEXPORT tng_data_vector_interval_get void *current_values = 0, *temp; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(start_frame_nr <= end_frame_nr, "TNG library: start_frame_nr must not be higher than tne end_frame_nr."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); frame_set = &tng_data->current_trajectory_frame_set; first_frame = frame_set->first_frame; @@ -14063,13 +13427,11 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_get char block_type_flag; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n_frames, "TNG library: n_frames must not be a NULL pointer."); + TNG_ASSERT(n_particles, "TNG library: n_particles must not be a NULL pointer."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); frame_set = &tng_data->current_trajectory_frame_set; @@ -14267,13 +13629,11 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_get char block_type_flag; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(n_particles, "TNG library: n_particles must not be a NULL pointer."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); frame_set = &tng_data->current_trajectory_frame_set; @@ -14429,13 +13789,11 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get char block_type_flag; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(start_frame_nr <= end_frame_nr, "TNG library: start_frame_nr must not be higher than tne end_frame_nr."); + TNG_ASSERT(n_particles, "TNG library: n_particles must not be a NULL pointer."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); block_index = -1; @@ -14669,13 +14027,12 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_interval_get void *current_values = 0, *temp; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(start_frame_nr <= end_frame_nr, "TNG library: start_frame_nr must not be higher than tne end_frame_nr."); + TNG_ASSERT(n_particles, "TNG library: n_particles must not be a NULL pointer."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer."); + TNG_ASSERT(n_values_per_frame, "TNG library: n_values_per_frame must not be a NULL pointer."); + TNG_ASSERT(type, "TNG library: type must not be a NULL pointer."); frame_set = &tng_data->current_trajectory_frame_set; first_frame = frame_set->first_frame; @@ -14865,15 +14222,9 @@ tng_function_status DECLSPECDLLEXPORT tng_time_get_str { struct tm *time_data; time_t secs; - tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(time, "TNG library: time must not be a NULL pointer"); secs = tng_data->time; @@ -14954,6 +14305,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_time_of_frame_get { int64_t first_frame; + TNG_ASSERT(time, "TNG library: time must not be a NULL pointer"); + tng_trajectory_frame_set_t frame_set; tng_function_status stat; @@ -14981,56 +14334,26 @@ tng_function_status DECLSPECDLLEXPORT tng_util_time_of_frame_get tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecules_get (tng_trajectory_t tng_data, int64_t *n_mols, - int64_t **molecule_cnt_list, - tng_molecule_t **mols) + int64_t *molecule_cnt_list, + tng_molecule_t *mols) { - int64_t *temp_int, data_size; - tng_molecule_t *temp_mol; - tng_function_status stat; + tng_trajectory_frame_set_t frame_set; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); *n_mols = tng_data->n_molecules; - data_size = sizeof(int64_t) * (*n_mols); - - temp_int = realloc(*molecule_cnt_list, data_size); - if(!temp_int) + frame_set = &tng_data->current_trajectory_frame_set; + if(tng_data->var_num_atoms_flag && frame_set && frame_set->molecule_cnt_list) { - printf("TNG library: Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - data_size, __FILE__, __LINE__); - free(*molecule_cnt_list); - *molecule_cnt_list = 0; - return(TNG_CRITICAL); + molecule_cnt_list = frame_set->molecule_cnt_list; } - *molecule_cnt_list = temp_int; - - memcpy(*molecule_cnt_list, tng_data->molecule_cnt_list, data_size); - - data_size = sizeof(tng_molecule_t) * (*n_mols); - - temp_mol = realloc(*mols, data_size); - if(!temp_mol) + else { - printf("TNG library: Cannot allocate memory (%"PRId64" bytes). %s: %d\n", - data_size, __FILE__, __LINE__); - free(*mols); - *mols = 0; - return(TNG_CRITICAL); + molecule_cnt_list = tng_data->molecule_cnt_list; } - *mols = temp_mol; - memcpy(*mols, tng_data->molecules, data_size); - - /* FIXME: mols still contain pointers to residues and atoms in the - * actual TNG mol system. They should probably be made copies as - * well. */ + mols = &tng_data->molecules; return(TNG_SUCCESS); } @@ -15043,6 +14366,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecule_add { tng_function_status stat; + TNG_ASSERT(name, "TNG library: name must not be a NULL pointer"); + TNG_ASSERT(cnt>=0, "TNG library: cnt must be a positive integer"); + stat = tng_molecule_add(tng_data, name, mol); if(stat != TNG_SUCCESS) { @@ -15068,18 +14394,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_get tng_residue_t res; tng_chain_t chain; int64_t i; - tng_function_status stat; (void)tng_data; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } - - *n_particles = mol->n_atoms; *names = malloc(sizeof(char *) * *n_particles); @@ -15126,6 +14442,14 @@ tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_set tng_atom_t atom; tng_function_status stat; + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(names, "TNG library: names must not be a NULL pointer"); + TNG_ASSERT(types, "TNG library: types must not be a NULL pointer"); + TNG_ASSERT(res_names, "TNG library: res_names must not be a NULL pointer"); + TNG_ASSERT(res_ids, "TNG library: res_ids must not be a NULL pointer"); + TNG_ASSERT(chain_names, "TNG library: chain_names must not be a NULL pointer"); + TNG_ASSERT(chain_ids, "TNG library: chain_ids must not be a NULL pointer"); + for(i = 0; i < n_particles; i++) { if(tng_molecule_chain_find(tng_data, mol, chain_names[i], chain_ids[i], @@ -15165,6 +14489,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_read char type; tng_function_status stat; + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_num_frames_get(tng_data, &n_frames); if(stat != TNG_SUCCESS) { @@ -15190,6 +14516,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_read char type; tng_function_status stat; + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_num_frames_get(tng_data, &n_frames); if(stat != TNG_SUCCESS) { @@ -15215,6 +14543,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_read char type; tng_function_status stat; + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_num_frames_get(tng_data, &n_frames); if(stat != TNG_SUCCESS) { @@ -15241,6 +14571,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read char type; tng_function_status stat; + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_num_frames_get(tng_data, &n_frames); if(stat != TNG_SUCCESS) { @@ -15268,6 +14600,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_read_range char type; tng_function_status stat; + TNG_ASSERT(first_frame <= last_frame, "TNG library: first_frame must be lower or equal to last_frame."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_particle_data_vector_interval_get(tng_data, TNG_TRAJ_POSITIONS, first_frame, last_frame, TNG_USE_HASH, @@ -15291,6 +14626,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_read_range char type; tng_function_status stat; + TNG_ASSERT(first_frame <= last_frame, "TNG library: first_frame must be lower or equal to last_frame."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_particle_data_vector_interval_get(tng_data, TNG_TRAJ_VELOCITIES, first_frame, last_frame, TNG_USE_HASH, @@ -15314,6 +14652,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_read_range char type; tng_function_status stat; + TNG_ASSERT(first_frame <= last_frame, "TNG library: first_frame must be lower or equal to last_frame."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_particle_data_vector_interval_get(tng_data, TNG_TRAJ_FORCES, first_frame, last_frame, TNG_USE_HASH, @@ -15337,6 +14678,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_read_range char type; tng_function_status stat; + TNG_ASSERT(first_frame <= last_frame, "TNG library: first_frame must be lower or equal to last_frame."); + TNG_ASSERT(stride_length, "TNG library: stride_length must not be a NULL pointer"); + stat = tng_data_vector_interval_get(tng_data, TNG_TRAJ_BOX_SHAPE, first_frame, last_frame, TNG_USE_HASH, @@ -15363,13 +14707,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_interval_set int64_t n_particles, n_frames = 100*i; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + TNG_ASSERT(block_name, "TNG library: block_name must not be a NULL pointer"); if(i <= 0) { @@ -15481,13 +14821,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_interval_double_set int64_t n_particles, n_frames = 100*i; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) - { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); - } + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + TNG_ASSERT(block_name, "TNG library: block_name must not be a NULL pointer"); if(i <= 0) { @@ -15604,6 +14940,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_interval_set (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_set(tng_data, i, 3, TNG_TRAJ_POSITIONS, "POSITIONS", @@ -15615,6 +14953,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_write_interval_double_set (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_double_set(tng_data, i, 3, TNG_TRAJ_POSITIONS, "POSITIONS", @@ -15635,6 +14975,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_interval_set (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_set(tng_data, i, 3, TNG_TRAJ_VELOCITIES, "VELOCITIES", @@ -15646,6 +14988,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_write_interval_double_set (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_double_set(tng_data, i, 3, TNG_TRAJ_VELOCITIES, "VELOCITIES", @@ -15666,6 +15010,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_write_interval_set (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_set(tng_data, i, 3, TNG_TRAJ_FORCES, "FORCES", @@ -15677,6 +15023,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_write_interval_double_set (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_double_set(tng_data, i, 3, TNG_TRAJ_FORCES, "FORCES", @@ -15697,6 +15045,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_interval_set (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_set(tng_data, i, 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", @@ -15708,6 +15058,8 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write_interval_double_s (tng_trajectory_t tng_data, const int64_t i) { + TNG_ASSERT(i > 0, "TNG library: i (writing interval) must be >= 0."); + return(tng_util_generic_write_interval_double_set(tng_data, i, 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", @@ -15741,12 +15093,15 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write char block_type_flag; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(values, "TNG library: values must not be a NULL pointer"); + TNG_ASSERT(block_name, "TNG library: block_name must not be a NULL pointer"); + + if(particle_dependency == TNG_PARTICLE_BLOCK_DATA) { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); + tng_num_particles_get(tng_data, &n_particles); + TNG_ASSERT(n_particles > 0, "TNG library: There must be particles in the system to write particle data."); } if(values == 0) @@ -15803,8 +15158,6 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write if(particle_dependency == TNG_PARTICLE_BLOCK_DATA) { - tng_num_particles_get(tng_data, &n_particles); - if(tng_particle_data_find(tng_data, block_id, &p_data) != TNG_SUCCESS) { @@ -15929,12 +15282,15 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_double_write char block_type_flag; tng_function_status stat; - stat = tng_check_trajectory_container(tng_data); - if(stat != TNG_SUCCESS) + TNG_ASSERT(tng_data, "TNG library: Trajectory container not properly setup."); + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(values, "TNG library: values must not be a NULL pointer"); + TNG_ASSERT(block_name, "TNG library: block_name must not be a NULL pointer"); + + if(particle_dependency == TNG_PARTICLE_BLOCK_DATA) { - printf("TNG library: Trajectory container not properly setup. %s: %d\n", - __FILE__, __LINE__); - return(stat); + tng_num_particles_get(tng_data, &n_particles); + TNG_ASSERT(n_particles > 0, "TNG library: There must be particles in the system to write particle data."); } if(values == 0) @@ -15991,8 +15347,6 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_double_write if(particle_dependency == TNG_PARTICLE_BLOCK_DATA) { - tng_num_particles_get(tng_data, &n_particles); - if(tng_particle_data_find(tng_data, block_id, &p_data) != TNG_SUCCESS) { @@ -16105,6 +15459,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_write const int64_t frame_nr, const float *positions) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(positions, "TNG library: positions must not be a NULL pointer"); + return(tng_util_generic_write(tng_data, frame_nr, positions, 3, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_PARTICLE_BLOCK_DATA, @@ -16116,6 +15473,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_double_write const int64_t frame_nr, const double *positions) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(positions, "TNG library: positions must not be a NULL pointer"); + return(tng_util_generic_double_write(tng_data, frame_nr, positions, 3, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_PARTICLE_BLOCK_DATA, @@ -16127,6 +15487,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_write const int64_t frame_nr, const float *velocities) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(velocities, "TNG library: velocities must not be a NULL pointer"); + return(tng_util_generic_write(tng_data, frame_nr, velocities, 3, TNG_TRAJ_VELOCITIES, "VELOCITIES", TNG_PARTICLE_BLOCK_DATA, @@ -16138,6 +15501,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_double_write const int64_t frame_nr, const double *velocities) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(velocities, "TNG library: velocities must not be a NULL pointer"); + return(tng_util_generic_double_write(tng_data, frame_nr, velocities, 3, TNG_TRAJ_VELOCITIES, "VELOCITIES", TNG_PARTICLE_BLOCK_DATA, @@ -16149,6 +15515,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_write const int64_t frame_nr, const float *forces) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(forces, "TNG library: forces must not be a NULL pointer"); + return(tng_util_generic_write(tng_data, frame_nr, forces, 3, TNG_TRAJ_FORCES, "FORCES", TNG_PARTICLE_BLOCK_DATA, @@ -16160,6 +15529,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_double_write const int64_t frame_nr, const double *forces) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(forces, "TNG library: forces must not be a NULL pointer"); + return(tng_util_generic_double_write(tng_data, frame_nr, forces, 3, TNG_TRAJ_FORCES, "FORCES", TNG_PARTICLE_BLOCK_DATA, @@ -16171,6 +15543,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_write const int64_t frame_nr, const float *box_shape) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(box_shape, "TNG library: box_shape must not be a NULL pointer"); + return(tng_util_generic_write(tng_data, frame_nr, box_shape, 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_NON_PARTICLE_BLOCK_DATA, @@ -16182,6 +15557,9 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_double_write const int64_t frame_nr, const double *box_shape) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(box_shape, "TNG library: box_shape must not be a NULL pointer"); + return(tng_util_generic_double_write(tng_data, frame_nr, box_shape, 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_NON_PARTICLE_BLOCK_DATA, @@ -16201,6 +15579,11 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_with_time_write { tng_function_status stat; + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(values, "TNG library: values must not be a NULL pointer"); + TNG_ASSERT(block_name, "TNG library: block_name must not be a NULL pointer"); + stat = tng_util_generic_write(tng_data, frame_nr, values, n_values_per_frame, block_id, block_name, particle_dependency, @@ -16230,6 +15613,11 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_with_time_double_write { tng_function_status stat; + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(values, "TNG library: values must not be a NULL pointer"); + TNG_ASSERT(block_name, "TNG library: block_name must not be a NULL pointer"); + stat = tng_util_generic_double_write(tng_data, frame_nr, values, n_values_per_frame, block_id, block_name, particle_dependency, @@ -16252,6 +15640,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_write const double time, const float *positions) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(positions, "TNG library: positions must not be a NULL pointer"); + return(tng_util_generic_with_time_write(tng_data, frame_nr, time, positions, 3, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_PARTICLE_BLOCK_DATA, @@ -16264,6 +15656,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_pos_with_time_double_write const double time, const double *positions) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(positions, "TNG library: positions must not be a NULL pointer"); + return(tng_util_generic_with_time_double_write(tng_data, frame_nr, time, positions, 3, TNG_TRAJ_POSITIONS, @@ -16278,6 +15674,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_write const double time, const float *velocities) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(velocities, "TNG library: velocities must not be a NULL pointer"); + return(tng_util_generic_with_time_write(tng_data, frame_nr, time, velocities, 3, TNG_TRAJ_VELOCITIES, @@ -16292,6 +15692,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_vel_with_time_double_write const double time, const double *velocities) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(velocities, "TNG library: velocities must not be a NULL pointer"); + return(tng_util_generic_with_time_double_write(tng_data, frame_nr, time, velocities, 3, TNG_TRAJ_VELOCITIES, @@ -16306,6 +15710,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_write const double time, const float *forces) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(forces, "TNG library: forces must not be a NULL pointer"); + return(tng_util_generic_with_time_write(tng_data, frame_nr, time, forces, 3, TNG_TRAJ_FORCES, "FORCES", TNG_PARTICLE_BLOCK_DATA, @@ -16318,6 +15726,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_force_with_time_double_write const double time, const double *forces) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(forces, "TNG library: forces must not be a NULL pointer"); + return(tng_util_generic_with_time_double_write(tng_data, frame_nr, time, forces, 3, TNG_TRAJ_FORCES, "FORCES", @@ -16331,6 +15743,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_write const double time, const float *box_shape) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(box_shape, "TNG library: box_shape must not be a NULL pointer"); + return(tng_util_generic_with_time_write(tng_data, frame_nr, time, box_shape, 9, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_NON_PARTICLE_BLOCK_DATA, @@ -16343,6 +15759,10 @@ tng_function_status DECLSPECDLLEXPORT tng_util_box_shape_with_time_double_write const double time, const double *box_shape) { + TNG_ASSERT(frame_nr >= 0, "TNG library: frame_nr must be >= 0."); + TNG_ASSERT(time >= 0, "TNG library: time must be >= 0."); + TNG_ASSERT(box_shape, "TNG library: box_shape must not be a NULL pointer"); + return(tng_util_generic_with_time_double_write(tng_data, frame_nr, time, box_shape, 9, TNG_TRAJ_BOX_SHAPE, |