diff options
Diffstat (limited to 'src/tests/tng_io_testing.c')
-rw-r--r-- | src/tests/tng_io_testing.c | 66 |
1 files changed, 33 insertions, 33 deletions
diff --git a/src/tests/tng_io_testing.c b/src/tests/tng_io_testing.c index 7ee3628..65406f0 100644 --- a/src/tests/tng_io_testing.c +++ b/src/tests/tng_io_testing.c @@ -15,28 +15,28 @@ static tng_function_status tng_setup_test_molecules(tng_trajectory_t traj) int64_t cnt; // int i; - tng_add_molecule(traj, "water", &molecule); - tng_add_chain_to_molecule(traj, molecule, "W", &chain); - tng_add_residue_to_chain(traj, chain, "WAT", &residue); - if(tng_add_atom_to_residue(traj, residue, "O", "O", &atom) == TNG_CRITICAL) + tng_molecule_add(traj, "water", &molecule); + tng_molecule_chain_add(traj, molecule, "W", &chain); + tng_chain_residue_add(traj, chain, "WAT", &residue); + if(tng_residue_atom_add(traj, residue, "O", "O", &atom) == TNG_CRITICAL) { return(TNG_CRITICAL); } - if(tng_add_atom_to_residue(traj, residue, "HO1", "H", &atom) == TNG_CRITICAL) + if(tng_residue_atom_add(traj, residue, "HO1", "H", &atom) == TNG_CRITICAL) { return(TNG_CRITICAL); } - if(tng_add_atom_to_residue(traj, residue, "HO2", "H", &atom) == TNG_CRITICAL) + if(tng_residue_atom_add(traj, residue, "HO2", "H", &atom) == TNG_CRITICAL) { return(TNG_CRITICAL); } - tng_set_molecule_cnt(traj, molecule, 200); - tng_get_molecule_cnt(traj, molecule, &cnt); + tng_molecule_cnt_set(traj, molecule, 200); + tng_molecule_cnt_get(traj, molecule, &cnt); printf("Created %"PRId64" %s molecules.\n", cnt, molecule->name); // traj->molecule_cnt_list[traj->n_molecules-1] = 5; -// tng_set_molecule_name(traj, &traj->molecules[1], "ligand"); -// tng_set_molecule_name(traj, &traj->molecules[2], "water"); -// tng_set_molecule_name(traj, &traj->molecules[3], "dummy"); +// tng_molecule_name_set(traj, &traj->molecules[1], "ligand"); +// tng_molecule_name_set(traj, &traj->molecules[2], "water"); +// tng_molecule_name_set(traj, &traj->molecules[3], "dummy"); // traj->molecules[0].id = 0; // traj->molecules[1].id = 1; // traj->molecules[2].id = 2; @@ -99,12 +99,12 @@ static tng_function_status tng_test_read_and_write_file { tng_function_status stat; - stat = tng_read_file_headers(traj, TNG_USE_HASH); + stat = tng_file_headers_read(traj, TNG_USE_HASH); if(stat == TNG_CRITICAL) { return(stat); } - stat = tng_write_file_headers(traj, TNG_USE_HASH); + stat = tng_file_headers_write(traj, TNG_USE_HASH); if(stat == TNG_CRITICAL) { return(stat); @@ -113,12 +113,12 @@ static tng_function_status tng_test_read_and_write_file while(stat != TNG_CRITICAL && traj->input_file_pos < traj->input_file_len && traj->current_trajectory_frame_set.next_frame_set_file_pos != -1UL) { - stat = tng_read_next_frame_set(traj, TNG_USE_HASH); + stat = tng_frame_set_read_next(traj, TNG_USE_HASH); if(stat == TNG_CRITICAL) { return(stat); } - stat = tng_write_frame_set(traj, TNG_USE_HASH); + stat = tng_frame_set_write(traj, TNG_USE_HASH); } return(stat); @@ -136,19 +136,19 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) return(TNG_CRITICAL); } - if(tng_init_block(&traj->non_trajectory_blocks[traj->n_non_trajectory_blocks]) == TNG_CRITICAL) + if(tng_block_init(&traj->non_trajectory_blocks[traj->n_non_trajectory_blocks]) == TNG_CRITICAL) { return(TNG_CRITICAL); } traj->non_trajectory_blocks[traj->n_non_trajectory_blocks].id = TNG_MOLECULES; - if(tng_set_block_name(traj, + if(tng_block_name_set(traj, &traj->non_trajectory_blocks[traj->n_non_trajectory_blocks++], "MOLECULES") == TNG_CRITICAL) { return(TNG_CRITICAL); } - if(tng_write_file_headers(traj, TNG_SKIP_HASH) == TNG_CRITICAL) + if(tng_file_headers_write(traj, TNG_SKIP_HASH) == TNG_CRITICAL) { return(TNG_CRITICAL); } @@ -204,7 +204,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) data[cnt++] = molpos[nr + 2] - 1; } } - if(tng_new_frame_set(traj, i * traj->frame_set_n_frames, + if(tng_frame_set_new(traj, i * traj->frame_set_n_frames, traj->frame_set_n_frames) != TNG_SUCCESS) { printf("Error creating frame set %d. %s: %d\n", @@ -214,7 +214,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) return(TNG_CRITICAL); } - if(tng_add_particle_data_block(traj, TNG_TRAJ_POSITIONS, + if(tng_particle_data_block_add(traj, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_FLOAT_DATA, traj->frame_set_n_frames, 3, @@ -227,7 +227,7 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) free(data); return(TNG_CRITICAL); } - if(tng_write_frame_set(traj, TNG_SKIP_HASH) != TNG_SUCCESS) + if(tng_frame_set_write(traj, TNG_SKIP_HASH) != TNG_SUCCESS) { printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__); free(molpos); @@ -245,15 +245,15 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t traj) free(molpos); free(data); - tng_destroy_trajectory(traj); - tng_set_input_file(traj, "/tmp/tng_test.tng"); + tng_trajectory_destroy(traj); + tng_input_file_set(traj, "/tmp/tng_test.tng"); - stat = tng_read_file_headers(traj, TNG_SKIP_HASH); + stat = tng_file_headers_read(traj, TNG_SKIP_HASH); while(stat != TNG_CRITICAL && traj->input_file_pos < traj->input_file_len && traj->current_trajectory_frame_set.next_frame_set_file_pos != -1ULL) { - stat = tng_read_next_frame_set(traj, TNG_SKIP_HASH); + stat = tng_frame_set_read_next(traj, TNG_SKIP_HASH); if(stat == TNG_CRITICAL) { return(stat); @@ -268,9 +268,9 @@ int main() struct tng_trajectory traj; char time_str[TNG_MAX_DATE_STR_LEN]; - if(tng_init_trajectory(&traj) != TNG_SUCCESS) + if(tng_trajectory_init(&traj) != TNG_SUCCESS) { - tng_destroy_trajectory(&traj); + tng_trajectory_destroy(&traj); printf("Test Init trajectory:\t\t\t\tFailed. %s: %d.\n", __FILE__, __LINE__); exit(1); @@ -281,8 +281,8 @@ int main() printf("Creation time: %s\n", time_str); - tng_set_input_file(&traj, "tng_example.tng"); - tng_set_output_file(&traj, "/tmp/tng_example_out.tng"); + tng_input_file_set(&traj, "tng_example.tng"); + tng_output_file_set(&traj, "/tmp/tng_example_out.tng"); // if(tng_test_endianness(&traj) != TNG_SUCCESS) // { @@ -299,8 +299,8 @@ int main() printf("Test Read and write file:\t\t\tSucceeded.\n"); } - if(tng_destroy_trajectory(&traj) == TNG_CRITICAL || - tng_init_trajectory(&traj) == TNG_CRITICAL) + if(tng_trajectory_destroy(&traj) == TNG_CRITICAL || + tng_trajectory_init(&traj) == TNG_CRITICAL) { printf("Test Destroy and init trajectory:\t\tFailed. %s: %d\n", __FILE__, __LINE__); @@ -311,7 +311,7 @@ int main() } - tng_set_output_file(&traj, "/tmp/tng_test.tng"); + tng_output_file_set(&traj, "/tmp/tng_test.tng"); if(tng_test_write_and_read_traj(&traj) == TNG_CRITICAL) { @@ -323,7 +323,7 @@ int main() printf("Test Write and read file:\t\t\tSucceeded.\n"); } - if(tng_destroy_trajectory(&traj) == TNG_CRITICAL) + if(tng_trajectory_destroy(&traj) == TNG_CRITICAL) { printf("Test Destroy trajectory:\t\t\tFailed. %s: %d.\n", __FILE__, __LINE__); |