diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/lib/tng_io.c | 970 |
1 files changed, 929 insertions, 41 deletions
diff --git a/src/lib/tng_io.c b/src/lib/tng_io.c index eb878e8..a8f9a02 100644 --- a/src/lib/tng_io.c +++ b/src/lib/tng_io.c @@ -427,6 +427,16 @@ 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. @@ -6834,6 +6844,15 @@ tng_function_status tng_atom_name_set(tng_trajectory_t tng_data, { unsigned int len; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -6866,6 +6885,15 @@ tng_function_status tng_atom_type_set(tng_trajectory_t tng_data, { unsigned int len; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_type) + 1, TNG_MAX_STR_LEN); @@ -6932,6 +6960,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + /* Find an unused ID */ id = 0; @@ -6963,7 +7001,16 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_w_id_add { tng_molecule_t new_molecules; int64_t *new_molecule_cnt_list, i; - tng_function_status stat = TNG_SUCCESS; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + new_molecules = realloc(tng_data->molecules, sizeof(struct tng_molecule) * @@ -7029,6 +7076,16 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_name_set { unsigned int len; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -7061,6 +7118,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } for(i = tng_data->n_molecules; i--;) { @@ -7085,6 +7151,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } for(i = tng_data->n_molecules; i--;) { @@ -7114,6 +7189,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } n_molecules = tng_data->n_molecules; @@ -7143,6 +7227,15 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_find { int64_t i, n_chains; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } n_chains = molecule->n_chains; @@ -7181,7 +7274,15 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_chain_w_id_add tng_chain_t *chain) { int64_t i; - tng_function_status stat = TNG_SUCCESS; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } tng_chain_t new_chains; @@ -7234,6 +7335,15 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_name_set { unsigned int len; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -7269,6 +7379,15 @@ tng_function_status DECLSPECDLLEXPORT tng_chain_residue_find { int64_t i, n_residues; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } n_residues = chain->n_residues; @@ -7309,7 +7428,15 @@ 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_SUCCESS; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(chain->n_residues) { @@ -7397,6 +7524,15 @@ tng_function_status DECLSPECDLLEXPORT tng_residue_name_set(tng_trajectory_t tng_ { unsigned int len; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -7446,7 +7582,15 @@ 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_SUCCESS; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(!residue->n_atoms) { @@ -7585,6 +7729,15 @@ tng_function_status DECLSPECDLLEXPORT tng_molecule_name_of_particle_nr_get int64_t cnt = 0, i, *molecule_cnt_list; 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->var_num_atoms_flag) { @@ -7632,6 +7785,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->var_num_atoms_flag) { @@ -7684,6 +7846,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->var_num_atoms_flag) { @@ -7736,6 +7907,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->var_num_atoms_flag) { @@ -7784,6 +7964,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->var_num_atoms_flag) { @@ -7830,8 +8019,18 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_mapping_add { int64_t i; tng_particle_mapping_t mapping; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; /* Sanity check of the particle ranges. Split into multiple if * statements for improved readability */ @@ -8078,8 +8277,7 @@ tng_function_status DECLSPECDLLEXPORT tng_trajectory_destroy(tng_trajectory_t *t int64_t i, j, k, l; int64_t n_particles, n_values_per_frame; tng_trajectory_t tng_data = *tng_data_p; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_particle_mapping_t mapping; @@ -8088,6 +8286,8 @@ tng_function_status DECLSPECDLLEXPORT tng_trajectory_destroy(tng_trajectory_t *t return(TNG_SUCCESS); } + frame_set = &tng_data->current_trajectory_frame_set; + if(tng_data->input_file_path) { free(tng_data->input_file_path); @@ -8555,6 +8755,16 @@ 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; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(file_name, tng_data->input_file_path, max_len - 1); file_name[max_len - 1] = 0; @@ -8570,6 +8780,15 @@ tng_function_status DECLSPECDLLEXPORT tng_input_file_set(tng_trajectory_t tng_da { unsigned int len; char *temp; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("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) @@ -8602,6 +8821,16 @@ 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; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(file_name, tng_data->output_file_path, max_len - 1); file_name[max_len - 1] = 0; @@ -8617,6 +8846,15 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_set(tng_trajectory_t tng_d { int len; char *temp; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->output_file_path && strcmp(tng_data->output_file_path, file_name) == 0) @@ -8651,6 +8889,15 @@ tng_function_status DECLSPECDLLEXPORT tng_output_file_endianness_get { tng_endianness_32 end_32; tng_endianness_64 end_64; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->output_endianness_swap_func_32) { @@ -8724,6 +8971,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + /* Tne endianness cannot be changed if the data has already been written * to the output file. */ if(ftell(tng_data->output_file) > 0) @@ -8785,6 +9042,16 @@ 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; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(name, tng_data->first_program_name, max_len - 1); name[max_len - 1] = 0; @@ -8799,6 +9066,15 @@ tng_function_status DECLSPECDLLEXPORT tng_first_program_name_set(tng_trajectory_ const char *new_name) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -8827,6 +9103,16 @@ 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; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(name, tng_data->last_program_name, max_len - 1); name[max_len - 1] = 0; @@ -8842,6 +9128,15 @@ tng_function_status DECLSPECDLLEXPORT tng_last_program_name_set const char *new_name) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -8870,6 +9165,16 @@ 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; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(name, tng_data->first_user_name, max_len - 1); name[max_len - 1] = 0; @@ -8885,6 +9190,15 @@ tng_function_status DECLSPECDLLEXPORT tng_first_user_name_set const char *new_name) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -8915,6 +9229,16 @@ 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; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(name, tng_data->last_user_name, max_len - 1); name[max_len - 1] = 0; @@ -8930,6 +9254,15 @@ tng_function_status DECLSPECDLLEXPORT tng_last_user_name_set const char *new_name) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -8960,6 +9293,16 @@ 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; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(name, tng_data->first_computer_name, max_len - 1); name[max_len - 1] = 0; @@ -8975,6 +9318,15 @@ tng_function_status DECLSPECDLLEXPORT tng_first_computer_name_set const char *new_name) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9005,6 +9357,16 @@ tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(name, tng_data->last_computer_name, max_len - 1); name[max_len - 1] = 0; @@ -9020,6 +9382,15 @@ tng_function_status DECLSPECDLLEXPORT tng_last_computer_name_set const char *new_name) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9051,6 +9422,16 @@ tng_function_status DECLSPECDLLEXPORT tng_first_signature_get (const tng_trajectory_t tng_data, char *signature, const int max_len) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(signature, tng_data->first_pgp_signature, max_len - 1); signature[max_len - 1] = 0; @@ -9066,6 +9447,15 @@ tng_function_status DECLSPECDLLEXPORT tng_first_signature_set const char *signature) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(signature) + 1, TNG_MAX_STR_LEN); @@ -9097,6 +9487,16 @@ tng_function_status DECLSPECDLLEXPORT tng_last_signature_get (const tng_trajectory_t tng_data, char *signature, const int max_len) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(signature, tng_data->last_pgp_signature, max_len - 1); signature[max_len - 1] = 0; @@ -9112,6 +9512,15 @@ tng_function_status DECLSPECDLLEXPORT tng_last_signature_set const char *signature) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(signature) + 1, TNG_MAX_STR_LEN); @@ -9143,6 +9552,16 @@ tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_get (const tng_trajectory_t tng_data, char *name, const int max_len) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + strncpy(name, tng_data->forcefield_name, max_len - 1); name[max_len - 1] = 0; @@ -9158,6 +9577,15 @@ tng_function_status DECLSPECDLLEXPORT tng_forcefield_name_set const char *new_name) { unsigned int len; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } len = tng_min_i((int)strlen(new_name) + 1, TNG_MAX_STR_LEN); @@ -9188,6 +9616,16 @@ tng_function_status DECLSPECDLLEXPORT tng_medium_stride_length_get (const tng_trajectory_t tng_data, int64_t *len) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *len = tng_data->medium_stride_length; return(TNG_SUCCESS); @@ -9197,6 +9635,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + if(len >= tng_data->long_stride_length) { return(TNG_FAILURE); @@ -9210,6 +9658,16 @@ tng_function_status DECLSPECDLLEXPORT tng_long_stride_length_get (const tng_trajectory_t tng_data, int64_t *len) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *len = tng_data->long_stride_length; return(TNG_SUCCESS); @@ -9219,6 +9677,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + if(len <= tng_data->medium_stride_length) { return(TNG_FAILURE); @@ -9232,6 +9700,16 @@ tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_get (const tng_trajectory_t tng_data, double *time) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *time = tng_data->time_per_frame; return(TNG_SUCCESS); @@ -9241,8 +9719,18 @@ tng_function_status DECLSPECDLLEXPORT tng_time_per_frame_set (tng_trajectory_t tng_data, const double time) { - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; /* If the current frame set is not finished write it to disk before changing time per frame. */ @@ -9261,6 +9749,16 @@ tng_function_status DECLSPECDLLEXPORT tng_input_file_len_get (const tng_trajectory_t tng_data, int64_t *len) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *len = tng_data->input_file_len; return(TNG_SUCCESS); @@ -9274,6 +9772,14 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frames_get tng_function_status stat; int64_t file_pos; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + file_pos = tng_data->last_trajectory_frame_set_input_file_pos; if(file_pos <= 0) @@ -9315,6 +9821,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + if(tng_data->var_num_atoms_flag == TNG_CONSTANT_N_ATOMS) { *n = tng_data->n_particles; @@ -9332,6 +9848,15 @@ tng_function_status DECLSPECDLLEXPORT tng_num_molecules_get int64_t *n) { int64_t *cnt_list, cnt = 0, i; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_data->var_num_atoms_flag == TNG_CONSTANT_N_ATOMS) { @@ -9356,6 +9881,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *exp = tng_data->distance_unit_exponential; return(TNG_SUCCESS); @@ -9365,6 +9900,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + tng_data->distance_unit_exponential = exp; return(TNG_SUCCESS); @@ -9374,6 +9919,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *n = tng_data->frame_set_n_frames; return(TNG_SUCCESS); @@ -9383,6 +9938,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + tng_data->frame_set_n_frames = n; return(TNG_SUCCESS); @@ -9394,12 +9959,21 @@ tng_function_status DECLSPECDLLEXPORT tng_num_frame_sets_get { int64_t long_stride_length, medium_stride_length; int64_t file_pos; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; tng_function_status stat; int64_t cnt = 0; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; + file_pos = tng_data->first_trajectory_frame_set_input_file_pos; tng_block_init(&block); @@ -9530,6 +10104,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *frame_set_p = &tng_data->current_trajectory_frame_set; return(TNG_SUCCESS); @@ -9541,11 +10125,20 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_nr_find { int64_t long_stride_length, medium_stride_length; int64_t file_pos, curr_nr = 0, n_frame_sets; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; tng_function_status stat; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; + stat = tng_num_frame_sets_get(tng_data, &n_frame_sets); if(stat != TNG_SUCCESS) @@ -9862,11 +10455,20 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_of_frame_find int64_t first_frame, last_frame, n_frames_per_frame_set; int64_t long_stride_length, medium_stride_length; int64_t file_pos; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; tng_function_status stat; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; + first_frame = tng_max_i64(frame_set->first_frame, 0); last_frame = first_frame + frame_set->n_frames - 1; n_frames_per_frame_set = tng_data->frame_set_n_frames; @@ -10202,7 +10804,17 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *pos = frame_set->next_frame_set_file_pos; return(TNG_SUCCESS); @@ -10213,7 +10825,17 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *pos = frame_set->prev_frame_set_file_pos; return(TNG_SUCCESS); @@ -10225,7 +10847,17 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *first_frame = frame_set->first_frame; *last_frame = *first_frame + frame_set->n_frames - 1; @@ -10309,6 +10941,15 @@ tng_function_status DECLSPECDLLEXPORT tng_file_headers_read(tng_trajectory_t tng { 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } tng_data->n_trajectory_frame_sets = 0; @@ -10356,6 +10997,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_output_file_init(tng_data) != TNG_SUCCESS) { @@ -10405,6 +11055,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + switch(block->id) { case TNG_TRAJECTORY_FRAME_SET: @@ -10435,7 +11095,15 @@ tng_function_status DECLSPECDLLEXPORT tng_frame_set_read_next(tng_trajectory_t t { long file_pos; tng_gen_block_t block; - tng_function_status stat = TNG_SUCCESS; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } if(tng_input_file_init(tng_data) != TNG_SUCCESS) { @@ -10527,11 +11195,20 @@ 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_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_function_status stat; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; + tng_data->current_trajectory_frame_set_output_file_pos = ftell(tng_data->output_file); tng_data->last_trajectory_frame_set_output_file_pos = @@ -10618,6 +11295,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } frame_set = &tng_data->current_trajectory_frame_set; @@ -10815,6 +11501,14 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + stat = tng_frame_set_new(tng_data, first_frame, n_frames); if(stat != TNG_SUCCESS) { @@ -10829,6 +11523,16 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + tng_data->current_trajectory_frame_set.first_frame_time = first_frame_time; return(TNG_SUCCESS); @@ -10852,6 +11556,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } frame_set = &tng_data->current_trajectory_frame_set; @@ -10993,6 +11706,15 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } frame_set = &tng_data->current_trajectory_frame_set; @@ -11151,6 +11873,14 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + if(tng_output_file_init(tng_data) != TNG_SUCCESS) { printf("Cannot initialise destination file. %s: %d\n", @@ -11567,6 +12297,14 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + if(tng_output_file_init(tng_data) != TNG_SUCCESS) { printf("Cannot initialise destination file. %s: %d\n", @@ -12137,8 +12875,17 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + if(values) { for(i = 0; i < n_frames; i++) @@ -12247,8 +12994,17 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + if(values) { for(i = 0; i < n_frames; i++) @@ -12295,11 +13051,20 @@ tng_function_status DECLSPECDLLEXPORT tng_data_get int size; size_t len; tng_non_particle_data_t data; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; tng_function_status stat; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; + block_index = -1; data = 0; @@ -12425,11 +13190,20 @@ tng_function_status tng_data_vector_get(tng_trajectory_t tng_data, int64_t file_pos, data_size, n_frames_div, block_index; int i, size; tng_non_particle_data_t data; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; - tng_function_status stat; void *temp; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; block_index = -1; data = 0; @@ -12541,6 +13315,14 @@ 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("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + block_index = -1; frame_set = &tng_data->current_trajectory_frame_set; @@ -12734,8 +13516,16 @@ tng_function_status DECLSPECDLLEXPORT tng_data_vector_interval_get int size; tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; - tng_function_status stat; void *current_values = 0, *temp; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } frame_set = &tng_data->current_trajectory_frame_set; first_frame = frame_set->first_frame; @@ -12924,12 +13714,20 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_get int size; size_t len; tng_particle_data_t data; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; + char block_type_flag; tng_function_status stat; - char block_type_flag; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; block_index = -1; data = 0; @@ -13119,13 +13917,21 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_get int64_t block_index; int size; tng_particle_data_t data; - tng_trajectory_frame_set_t frame_set = - &tng_data->current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; - tng_function_status stat; void *temp; - char block_type_flag; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; block_index = -1; data = 0; @@ -13276,8 +14082,16 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_interval_get tng_particle_data_t data; tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; - tng_function_status stat; char block_type_flag; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } block_index = -1; @@ -13507,8 +14321,16 @@ tng_function_status DECLSPECDLLEXPORT tng_particle_data_vector_interval_get int size; tng_trajectory_frame_set_t frame_set; tng_gen_block_t block; - tng_function_status stat; void *current_values = 0, *temp; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } frame_set = &tng_data->current_trajectory_frame_set; first_frame = frame_set->first_frame; @@ -13693,6 +14515,16 @@ tng_function_status DECLSPECDLLEXPORT tng_time_get_str char *time) { struct tm *time_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + time_t secs; secs = tng_data->time; @@ -13742,8 +14574,25 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_open tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_close (tng_trajectory_t *tng_data_p) { - tng_trajectory_frame_set_t frame_set = &(*tng_data_p)-> - current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; + tng_function_status stat; + + if(tng_data_p == 0) + { + printf("Empty pointer to trajectory when attempting to close. %s: %d\n", + __FILE__, __LINE__); + return(TNG_FAILURE); + } + + stat = tng_check_trajectory_container(*tng_data_p); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &(*tng_data_p)->current_trajectory_frame_set; if(frame_set->n_unwritten_frames > 0) { @@ -13760,6 +14609,16 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecules_get int64_t **molecule_cnt_list, tng_molecule_t *mols) { + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + /* FIXME: This should return a copy of the molecules instead */ *n_mols = tng_data->n_molecules; @@ -13776,6 +14635,7 @@ tng_function_status DECLSPECDLLEXPORT tng_util_trajectory_molecule_add tng_molecule_t *mol) { tng_function_status stat; + stat = tng_molecule_add(tng_data, name, mol); if(stat != TNG_SUCCESS) { @@ -13802,6 +14662,16 @@ tng_function_status DECLSPECDLLEXPORT tng_util_molecule_particles_get tng_chain_t chain; int64_t i; (void)tng_data; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + *n_particles = mol->n_atoms; @@ -14080,13 +14950,22 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write_frequency_set const char particle_dependency, const char compression) { - tng_trajectory_frame_set_t frame_set = &tng_data-> - current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_particle_data_t p_data; tng_non_particle_data_t np_data; int64_t n_particles, n_frames = 100*f; tng_function_status stat; + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; + if(!frame_set || tng_data->n_trajectory_frame_sets <= 0) { stat = tng_frame_set_new(tng_data, 0, n_frames); @@ -14227,13 +15106,22 @@ tng_function_status DECLSPECDLLEXPORT tng_util_generic_write const char particle_dependency, const char compression) { - tng_trajectory_frame_set_t frame_set = &tng_data-> - current_trajectory_frame_set; + tng_trajectory_frame_set_t frame_set; tng_particle_data_t p_data; tng_non_particle_data_t np_data; int64_t n_particles, n_frames = 10000, stride_length = 100, frame_pos; - tng_function_status stat; char block_type_flag; + tng_function_status stat; + + stat = tng_check_trajectory_container(tng_data); + if(stat != TNG_SUCCESS) + { + printf("Trajectory container not properly setup. %s: %d\n", + __FILE__, __LINE__); + return(stat); + } + + frame_set = &tng_data->current_trajectory_frame_set; if(frame_nr < 0) { |