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Diffstat (limited to 'src/tests/tng_io_testing.c')
| -rw-r--r-- | src/tests/tng_io_testing.c | 341 |
1 files changed, 341 insertions, 0 deletions
diff --git a/src/tests/tng_io_testing.c b/src/tests/tng_io_testing.c new file mode 100644 index 0000000..85a7294 --- /dev/null +++ b/src/tests/tng_io_testing.c @@ -0,0 +1,341 @@ +#include <inttypes.h> +#include <stdlib.h> +#include <string.h> +#include "tng_io.h" + + + + +static tng_function_status tng_setup_test_molecules(struct tng_trajectory *traj) +{ + struct tng_molecule *molecule; + struct tng_chain *chain; + struct tng_residue *residue; + struct tng_atom *atom; + 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) == TRG_CRITICAL) + { + return(TRG_CRITICAL); + } + if(tng_add_atom_to_residue(traj, residue, "HO1", "H", &atom) == TRG_CRITICAL) + { + return(TRG_CRITICAL); + } + if(tng_add_atom_to_residue(traj, residue, "HO2", "H", &atom) == TRG_CRITICAL) + { + return(TRG_CRITICAL); + } + tng_set_molecule_cnt(traj, molecule, 200); + tng_get_molecule_cnt(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"); +// traj->molecules[0].id = 0; +// traj->molecules[1].id = 1; +// traj->molecules[2].id = 2; +// traj->molecules[3].id = 3; + +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom1", "type1") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom2", "type1") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom3", "type1") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom4", "type2") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom5", "type2") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom6", "type2") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom7", "type3") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "C1", "C") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "O1", "O") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H11", "H") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H12", "H") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } +// if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H13", "H") == TRG_CRITICAL) +// { +// return(TRG_CRITICAL); +// } + + return(TRG_SUCCESS); +} + +static tng_function_status tng_test_read_and_write_file + (struct tng_trajectory *traj) +{ + tng_function_status stat; + + stat = tng_read_file_headers(traj, TRG_KEEP_FILE_OPEN); + if(stat == TRG_CRITICAL) + { + return(stat); + } + stat = tng_write_file_headers(traj, TRG_KEEP_FILE_OPEN); + if(stat == TRG_CRITICAL) + { + return(stat); + } + + while(stat != TRG_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, TRG_KEEP_FILE_OPEN); + if(stat == TRG_CRITICAL) + { + return(stat); + } + stat = tng_write_frame_set(traj, TRG_KEEP_FILE_OPEN); + } + + return(stat); +} + +static tng_function_status tng_test_write_and_read_traj(struct tng_trajectory *traj) +{ + int i, j, k, nr, tot_n_mols, cnt; + float *data, *molpos; + tng_function_status stat; + + /* Create molecules */ + if(tng_setup_test_molecules(traj) == TRG_CRITICAL) + { + return(TRG_CRITICAL); + } + + if(tng_init_block(&traj->non_trajectory_blocks[traj->n_non_trajectory_blocks]) == TRG_CRITICAL) + { + return(TRG_CRITICAL); + } + traj->non_trajectory_blocks[traj->n_non_trajectory_blocks].id = TRG_MOLECULES; + if(tng_set_block_name(traj, + &traj->non_trajectory_blocks[traj->n_non_trajectory_blocks++], + "MOLECULES") == TRG_CRITICAL) + { + return(TRG_CRITICAL); + } + + if(tng_write_file_headers(traj, TRG_KEEP_FILE_OPEN) == TRG_CRITICAL) + { + return(TRG_CRITICAL); + } + + data = malloc(sizeof(float) * traj->n_particles * + traj->frame_set_n_frames * 3); + if(!data) + { + printf("Cannot allocate memory. %s: %d\n", __FILE__, __LINE__); + return(TRG_CRITICAL); + } + + tot_n_mols = 0; + for(i = 0; i < traj->n_molecules; i++) + { + tot_n_mols += traj->molecule_cnt_list[i]; + } + molpos = malloc(sizeof(float) * tot_n_mols * 3); + + /* Set initial coordinates */ + for(i = 0; i < tot_n_mols; i++) + { + nr = i * 3; + /* Somewhat random coordinates (between 0 and 100), + * but not specifying a random seed */ + molpos[nr] = 100.0 * rand() / (RAND_MAX + 1.0); + molpos[nr+1] = 100.0 * rand() / (RAND_MAX + 1.0); + molpos[nr+2] = 100.0 * rand() / (RAND_MAX + 1.0); + } + + /* Generate 200 frame sets - each with 100 frames (by default) */ + for(i = 0; i < 200; i++) + { + cnt = 0; + for(j = 0; j < traj->frame_set_n_frames; j++) + { + for(k = 0; k < tot_n_mols; k++) + { + nr = k * 3; + /* Move -1 to 1 */ + molpos[nr] += 2 * (rand() / (RAND_MAX + 1.0)) - 1; + molpos[nr+1] += 2 * (rand() / (RAND_MAX + 1.0)) - 1; + molpos[nr+2] += 2 * (rand() / (RAND_MAX + 1.0)) - 1; + + data[cnt++] = molpos[nr]; + data[cnt++] = molpos[nr + 1]; + data[cnt++] = molpos[nr + 2]; + data[cnt++] = molpos[nr] + 1; + data[cnt++] = molpos[nr + 1] + 1; + data[cnt++] = molpos[nr + 2] + 1; + data[cnt++] = molpos[nr] - 1; + data[cnt++] = molpos[nr + 1] - 1; + data[cnt++] = molpos[nr + 2] - 1; + } + } + if(tng_new_frame_set(traj, i * traj->frame_set_n_frames, + traj->frame_set_n_frames) != TRG_SUCCESS) + { + printf("Error creating frame set %d. %s: %d\n", + i, __FILE__, __LINE__); + free(molpos); + free(data); + return(TRG_CRITICAL); + } + + if(tng_add_particle_data_block(traj, TRG_TRAJ_POSITIONS, + "POSITIONS", + TRG_FLOAT_DATA, + traj->frame_set_n_frames, 3, + 1, 0, traj->n_particles, + TRG_UNCOMPRESSED, + data) != TRG_SUCCESS) + { + printf("Error adding data. %s: %d\n", __FILE__, __LINE__); + free(molpos); + free(data); + return(TRG_CRITICAL); + } + if(tng_write_frame_set(traj, TRG_KEEP_FILE_OPEN) != TRG_SUCCESS) + { + printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__); + free(molpos); + free(data); + return(TRG_CRITICAL); + } + } + +// tng_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "BOX SHAPE"); +// tng_add_ids_names_pair(traj, TRG_TRAJ_POSITIONS, "TRAJECTORY POSITIONS"); +// tng_add_ids_names_pair(traj, TRG_TRAJ_VELOCITIES, "TRAJECTORY VELOCITIES"); +// tng_add_ids_names_pair(traj, TRG_TRAJ_FORCES, "TRAJECTORY FORCES"); +// tng_add_ids_names_pair(traj, 11000, "TEST DATA"); + + free(molpos); + free(data); + + tng_destroy_trajectory(traj); + tng_set_input_file(traj, "/tmp/tng_test.tng"); + + stat = tng_read_file_headers(traj, TRG_KEEP_FILE_OPEN); + + while(stat != TRG_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, TRG_KEEP_FILE_OPEN); + if(stat == TRG_CRITICAL) + { + return(stat); + } + } + + return(stat); +} + +int main() +{ + struct tng_trajectory traj; + char time_str[TRG_MAX_DATE_STR_LEN]; + + if(tng_init_trajectory(&traj) != TRG_SUCCESS) + { + tng_destroy_trajectory(&traj); + printf("Test Init trajectory:\t\t\t\tFailed. %s: %d.\n", + __FILE__, __LINE__); + exit(1); + } + printf("Test Init trajectory:\t\t\t\tSucceeded.\n"); + + tng_get_time_str(&traj, time_str); + + printf("Creation time: %s\n", time_str); + + tng_set_input_file(&traj, "tng_example.tng"); + tng_set_output_file(&traj, "/tmp/tng_example_test.tng"); + +// if(tng_test_endianness(&traj) != TRG_SUCCESS) +// { +// printf("Test failed: Endianness. %s: %d\n", __FILE__, __LINE__); +// } + + if(tng_test_read_and_write_file(&traj) == TRG_CRITICAL) + { + printf("Test Read and write file:\t\t\tFailed. %s: %d\n", + __FILE__, __LINE__); + } + else + { + printf("Test Read and write file:\t\t\tSucceeded.\n"); + } + + if(tng_destroy_trajectory(&traj) == TRG_CRITICAL || + tng_init_trajectory(&traj) == TRG_CRITICAL) + { + printf("Test Destroy and init trajectory:\t\tFailed. %s: %d\n", + __FILE__, __LINE__); + } + else + { + printf("Test Destroy and init trajectory:\t\tSucceeded.\n"); + } + + + tng_set_output_file(&traj, "/tmp/tng_test.tng"); + + if(tng_test_write_and_read_traj(&traj) == TRG_CRITICAL) + { + printf("Test Write and read file:\t\t\tFailed. %s: %d\n", + __FILE__, __LINE__); + } + else + { + printf("Test Write and read file:\t\t\tSucceeded.\n"); + } + + if(tng_destroy_trajectory(&traj) == TRG_CRITICAL) + { + printf("Test Destroy trajectory:\t\t\tFailed. %s: %d.\n", + __FILE__, __LINE__); + exit(1); + } + else + { + printf("Test Destroy trajectory:\t\t\tSucceeded.\n"); + } + + + printf("Tests finished\n"); + + exit(0); +}
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