src/external/tng_io/src/tests/tng_io_testing.c

   1 /* This code is part of the tng binary trajectory format.
   2  *
   3  *                      VERSION 1.0
   4  *
   5  * Written by Magnus Lundborg
   6  * Copyright (c) 2012-2013, The GROMACS development team.
   7  * Check out http://www.gromacs.org for more information.
   8  *
   9  *
  10  * This program is free software; you can redistribute it and/or
  11  * modify it under the terms of the Revised BSD License.
  12  */
  13
  14 #ifdef USE_STD_INTTYPES_H
  15 #include <inttypes.h>
  16 #endif
  17
  18 #include <stdlib.h>
  19 #include <string.h>
  20 #include "../../include/tng_io.h"
  21
  22 static tng_function_status tng_test_setup_molecules(tng_trajectory_t traj)
  23 {
  24     tng_molecule_t molecule;
  25     tng_chain_t chain;
  26     tng_residue_t residue;
  27     tng_atom_t atom;
  28     int64_t cnt;
  29
  30     tng_molecule_add(traj, "water", &molecule);
  31     tng_molecule_chain_add(traj, molecule, "W", &chain);
  32     tng_chain_residue_add(traj, chain, "WAT", &residue);
  33     if(tng_residue_atom_add(traj, residue, "O", "O", &atom) == TNG_CRITICAL)
  34     {
  35         return(TNG_CRITICAL);
  36     }
  37     if(tng_residue_atom_add(traj, residue, "HO1", "H", &atom) == TNG_CRITICAL)
  38     {
  39         return(TNG_CRITICAL);
  40     }
  41     if(tng_residue_atom_add(traj, residue, "HO2", "H", &atom) == TNG_CRITICAL)
  42     {
  43         return(TNG_CRITICAL);
  44     }
  45     tng_molecule_cnt_set(traj, molecule, 200);
  46     tng_molecule_cnt_get(traj, molecule, &cnt);
  47 /*     printf("Created %"PRId64" %s molecules.\n", cnt, molecule->name); */
  48
  49 /*     traj->molecule_cnt_list[traj->n_molecules-1] = 5;
  50 //     tng_molecule_name_set(traj, &traj->molecules[1], "ligand");
  51 //     tng_molecule_name_set(traj, &traj->molecules[2], "water");
  52 //     tng_molecule_name_set(traj, &traj->molecules[3], "dummy");
  53 //     traj->molecules[0].id = 0;
  54 //     traj->molecules[1].id = 1;
  55 //     traj->molecules[2].id = 2;
  56 //     traj->molecules[3].id = 3;
  57
  58 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom1", "type1") == TNG_CRITICAL)
  59 //     {
  60 //         return(TNG_CRITICAL);
  61 //     }
  62 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom2", "type1") == TNG_CRITICAL)
  63 //     {
  64 //         return(TNG_CRITICAL);
  65 //     }
  66 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom3", "type1") == TNG_CRITICAL)
  67 //     {
  68 //         return(TNG_CRITICAL);
  69 //     }
  70 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom4", "type2") == TNG_CRITICAL)
  71 //     {
  72 //         return(TNG_CRITICAL);
  73 //     }
  74 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom5", "type2") == TNG_CRITICAL)
  75 //     {
  76 //         return(TNG_CRITICAL);
  77 //     }
  78 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom6", "type2") == TNG_CRITICAL)
  79 //     {
  80 //         return(TNG_CRITICAL);
  81 //     }
  82 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[0], "atom7", "type3") == TNG_CRITICAL)
  83 //     {
  84 //         return(TNG_CRITICAL);
  85 //     }
  86 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "C1", "C") == TNG_CRITICAL)
  87 //     {
  88 //         return(TNG_CRITICAL);
  89 //     }
  90 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "O1", "O") == TNG_CRITICAL)
  91 //     {
  92 //         return(TNG_CRITICAL);
  93 //     }
  94 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H11", "H") == TNG_CRITICAL)
  95 //     {
  96 //         return(TNG_CRITICAL);
  97 //     }
  98 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H12", "H") == TNG_CRITICAL)
  99 //     {
 100 //         return(TNG_CRITICAL);
 101 //     }
 102 //     if(tng_add_atom_to_molecule(traj, &traj->molecules[1], "H13", "H") == TNG_CRITICAL)
 103 //     {
 104 //         return(TNG_CRITICAL);
 105 //     }
 106 */
 107     return(TNG_SUCCESS);
 108 }
 109
 110 static tng_function_status tng_test_read_and_write_file
 111                 (tng_trajectory_t traj)
 112 {
 113     tng_function_status stat;
 114
 115     stat = tng_file_headers_read(traj, TNG_USE_HASH);
 116     if(stat == TNG_CRITICAL)
 117     {
 118         return(stat);
 119     }
 120     stat = tng_file_headers_write(traj, TNG_USE_HASH);
 121     if(stat == TNG_CRITICAL)
 122     {
 123         return(stat);
 124     }
 125
 126     while(stat == TNG_SUCCESS)
 127     {
 128         stat = tng_frame_set_read_next(traj, TNG_USE_HASH);
 129         if(stat != TNG_SUCCESS)
 130         {
 131             return(stat);
 132         }
 133         stat = tng_frame_set_write(traj, TNG_USE_HASH);
 134     }
 135
 136     return(stat);
 137 }
 138
 139 static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t *traj)
 140 {
 141     int i, j, k, nr, cnt;
 142     float *data, *molpos, *charges;
 143     int64_t mapping[300], n_particles, n_frames_per_frame_set, tot_n_mols;
 144 //     int64_t frame_nr;
 145     double box_shape[9];
 146     char atom_type[16], annotation[128];
 147     tng_function_status stat = TNG_SUCCESS;
 148
 149     tng_medium_stride_length_set(*traj, 10);
 150     tng_long_stride_length_set(*traj, 100);
 151
 152     /* Create molecules */
 153     if(tng_test_setup_molecules(*traj) == TNG_CRITICAL)
 154     {
 155         return(TNG_CRITICAL);
 156     }
 157
 158     /* Set the box shape */
 159     box_shape[1] = box_shape[2] = box_shape[3] = box_shape[5] = box_shape[6] =
 160     box_shape[7] = 0;
 161     box_shape[0] = 150.0;
 162     box_shape[4] = 145.5;
 163     box_shape[8] = 155.5;
 164     if(tng_data_block_add(*traj, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_DOUBLE_DATA,
 165                        TNG_NON_TRAJECTORY_BLOCK, 1, 9, 1, TNG_UNCOMPRESSED,
 166                        box_shape) == TNG_CRITICAL)
 167     {
 168         tng_trajectory_destroy(traj);
 169         printf("Cannot write trajectory box shape.\n");
 170         exit(1);
 171     }
 172
 173     /* Set partial charges (treat the water as TIP3P. */
 174     tng_num_particles_get(*traj, &n_particles);
 175     charges = malloc(sizeof(float) * n_particles);
 176     for(i = 0; i < n_particles; i++)
 177     {
 178         stat = tng_atom_type_of_particle_nr_get(*traj, i, atom_type,
 179                                                 sizeof(atom_type));
 180         if(stat == TNG_CRITICAL)
 181         {
 182             break;
 183         }
 184         if(atom_type[0] == 'O')
 185         {
 186             charges[i] = -0.834;
 187         }
 188         else if(atom_type[0] == 'H')
 189         {
 190             charges[i] = 0.417;
 191         }
 192     }
 193     if(stat == TNG_CRITICAL)
 194     {
 195         free(charges);
 196         printf("Failed setting partial charges.\n");
 197         return(TNG_CRITICAL);
 198     }
 199
 200     stat = tng_particle_data_block_add(*traj, TNG_TRAJ_PARTIAL_CHARGES, "PARTIAL CHARGES",
 201                                        TNG_FLOAT_DATA, TNG_NON_TRAJECTORY_BLOCK,
 202                                        1, 1, 1, 0, n_particles,
 203                                        TNG_UNCOMPRESSED, charges);
 204     free(charges);
 205     if(stat != TNG_SUCCESS)
 206     {
 207         printf("Failed adding partial charges\n");
 208         return(TNG_CRITICAL);
 209     }
 210
 211
 212     /* Generate a custom annotation data block */
 213     strcpy(annotation, "This trajectory was generated from tng_io_testing. "
 214                        "It is not a real MD trajectory.");
 215     if(tng_data_block_add(*traj, 10100, "DETAILS", TNG_CHAR_DATA,
 216                           TNG_NON_TRAJECTORY_BLOCK, 1, 1, 1, TNG_UNCOMPRESSED,
 217                           annotation) != TNG_SUCCESS)
 218     {
 219         printf("Failed adding details annotation data block.\n");
 220         return(TNG_CRITICAL);
 221     }
 222
 223     /* Write file headers (includes non trajectory data blocks */
 224     if(tng_file_headers_write(*traj, TNG_SKIP_HASH) == TNG_CRITICAL)
 225     {
 226         printf("Cannot write file headers.\n");
 227     }
 228
 229
 230     tng_num_frames_per_frame_set_get(*traj, &n_frames_per_frame_set);
 231
 232     data = malloc(sizeof(float) * n_particles *
 233                   n_frames_per_frame_set * 3);
 234     if(!data)
 235     {
 236         printf("Cannot allocate memory. %s: %d\n", __FILE__, __LINE__);
 237         return(TNG_CRITICAL);
 238     }
 239
 240     tng_num_molecules_get(*traj, &tot_n_mols);
 241     molpos = malloc(sizeof(float) * tot_n_mols * 3);
 242
 243     /* Set initial coordinates */
 244     for(i = 0; i < tot_n_mols; i++)
 245     {
 246         nr = i * 3;
 247         /* Somewhat random coordinates (between 0 and 100),
 248          * but not specifying a random seed */
 249         molpos[nr] = 100.0 * rand() / (RAND_MAX + 1.0);
 250         molpos[nr+1] = 100.0 * rand() / (RAND_MAX + 1.0);
 251         molpos[nr+2] = 100.0 * rand() / (RAND_MAX + 1.0);
 252     }
 253
 254     /* Generate 200 frame sets - each with 100 frames (by default) */
 255     for(i = 0; i < 200; i++)
 256     {
 257         cnt = 0;
 258         for(j = 0; j < n_frames_per_frame_set; j++)
 259         {
 260             for(k = 0; k < tot_n_mols; k++)
 261             {
 262                 nr = k * 3;
 263                 /* Move -1 to 1 */
 264                 molpos[nr] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
 265                 molpos[nr+1] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
 266                 molpos[nr+2] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
 267
 268                 data[cnt++] = molpos[nr];
 269                 data[cnt++] = molpos[nr + 1];
 270                 data[cnt++] = molpos[nr + 2];
 271                 data[cnt++] = molpos[nr] + 1;
 272                 data[cnt++] = molpos[nr + 1] + 1;
 273                 data[cnt++] = molpos[nr + 2] + 1;
 274                 data[cnt++] = molpos[nr] - 1;
 275                 data[cnt++] = molpos[nr + 1] - 1;
 276                 data[cnt++] = molpos[nr + 2] - 1;
 277             }
 278         }
 279         if(tng_frame_set_new(*traj, i * n_frames_per_frame_set,
 280             n_frames_per_frame_set) != TNG_SUCCESS)
 281         {
 282             printf("Error creating frame set %d. %s: %d\n",
 283                    i, __FILE__, __LINE__);
 284             free(molpos);
 285             free(data);
 286             return(TNG_CRITICAL);
 287         }
 288
 289         tng_frame_set_particle_mapping_free(*traj);
 290
 291         /* Setup particle mapping. Use 4 different mapping blocks with arbitrary
 292          * mappings. */
 293         for(k=0; k<150; k++)
 294         {
 295             mapping[k]=k;
 296         }
 297         if(tng_particle_mapping_add(*traj, 0, 150, mapping) != TNG_SUCCESS)
 298         {
 299             printf("Error creating particle mapping. %s: %d\n",
 300                    __FILE__, __LINE__);
 301             free(molpos);
 302             free(data);
 303             return(TNG_CRITICAL);
 304         }
 305         for(k=0; k<150; k++)
 306         {
 307             mapping[k]=599-k;
 308         }
 309         if(tng_particle_mapping_add(*traj, 150, 150, mapping) != TNG_SUCCESS)
 310         {
 311             printf("Error creating particle mapping. %s: %d\n",
 312                    __FILE__, __LINE__);
 313             free(molpos);
 314             free(data);
 315             return(TNG_CRITICAL);
 316         }
 317         for(k=0; k<150; k++)
 318         {
 319             mapping[k]=k+150;
 320         }
 321         if(tng_particle_mapping_add(*traj, 300, 150, mapping) != TNG_SUCCESS)
 322         {
 323             printf("Error creating particle mapping. %s: %d\n",
 324                    __FILE__, __LINE__);
 325             free(molpos);
 326             free(data);
 327             return(TNG_CRITICAL);
 328         }
 329         for(k=0; k<150; k++)
 330         {
 331             mapping[k]=449-k;
 332         }
 333         if(tng_particle_mapping_add(*traj, 450, 150, mapping) != TNG_SUCCESS)
 334         {
 335             printf("Error creating particle mapping. %s: %d\n",
 336                    __FILE__, __LINE__);
 337             free(molpos);
 338             free(data);
 339             return(TNG_CRITICAL);
 340         }
 341
 342         /* Add the positions in a data block */
 343         if(tng_particle_data_block_add(*traj, TNG_TRAJ_POSITIONS,
 344                                        "POSITIONS",
 345                                        TNG_FLOAT_DATA,
 346                                        TNG_TRAJECTORY_BLOCK,
 347                                        n_frames_per_frame_set, 3,
 348                                        1, 0, n_particles,
 349 /*                                        TNG_UNCOMPRESSED, */
 350                                        TNG_GZIP_COMPRESSION,
 351                                        data) != TNG_SUCCESS)
 352         {
 353             printf("Error adding data. %s: %d\n", __FILE__, __LINE__);
 354             free(molpos);
 355             free(data);
 356             return(TNG_CRITICAL);
 357         }
 358         /* Write the frame set */
 359         if(tng_frame_set_write(*traj, TNG_SKIP_HASH) != TNG_SUCCESS)
 360         {
 361             printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__);
 362             free(molpos);
 363             free(data);
 364             return(TNG_CRITICAL);
 365         }
 366     }
 367
 368     /* Write two more frame sets one frame at a time */
 369
 370     /* Make a new frame set - if always using the same mapping blocks
 371      * it is not necessary to explicitly add a new frame set - it will
 372      * be added automatically when adding data for a frame */
 373 /*    if(tng_frame_set_new(*traj, i * n_frames_per_frame_set,
 374         n_frames_per_frame_set) != TNG_SUCCESS)
 375     {
 376         printf("Error creating frame set %d. %s: %d\n",
 377                 i, __FILE__, __LINE__);
 378         free(molpos);
 379         free(data);
 380         return(TNG_CRITICAL);
 381     }
 382
 383     frame_nr = i * n_frames_per_frame_set;
 384
 385     for(k=0; k<300; k++)
 386     {
 387         mapping[k]=k;
 388     }
 389     *//* Just use two particle mapping blocks in this frame set *//*
 390     if(tng_particle_mapping_add(*traj, 0, 300, mapping) != TNG_SUCCESS)
 391     {
 392         printf("Error creating particle mapping. %s: %d\n",
 393                 __FILE__, __LINE__);
 394         free(molpos);
 395         free(data);
 396         return(TNG_CRITICAL);
 397     }
 398     for(k=0; k<300; k++)
 399     {
 400         mapping[k]=599-k;
 401     }
 402     if(tng_particle_mapping_add(*traj, 300, 300, mapping) != TNG_SUCCESS)
 403     {
 404         printf("Error creating particle mapping. %s: %d\n",
 405                 __FILE__, __LINE__);
 406         free(molpos);
 407         free(data);
 408         return(TNG_CRITICAL);
 409     }
 410
 411     *//* Add the data block to the current frame set *//*
 412     if(tng_particle_data_block_add(*traj, TNG_TRAJ_POSITIONS,
 413                                     "POSITIONS",
 414                                     TNG_FLOAT_DATA,
 415                                     TNG_TRAJECTORY_BLOCK,
 416                                     n_frames_per_frame_set, 3,
 417                                     1, 0, n_particles,
 418                                     TNG_UNCOMPRESSED,
 419                                     0) != TNG_SUCCESS)
 420     {
 421         printf("Error adding data. %s: %d\n", __FILE__, __LINE__);
 422         free(molpos);
 423         free(data);
 424         return(TNG_CRITICAL);
 425     }
 426
 427     *//* Write the frame set to disk *//*
 428     if(tng_frame_set_write(*traj, TNG_SKIP_HASH) != TNG_SUCCESS)
 429     {
 430         printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__);
 431         free(molpos);
 432         free(data);
 433         return(TNG_CRITICAL);
 434     }
 435
 436     *//* Write particle data to disk - one frame at a time *//*
 437     for(i = 0; i < n_frames_per_frame_set * 2; i++)
 438     {
 439         for(j = 0; j < 2; j++)
 440         {
 441             cnt = 0;
 442             for(k = 0; k < tot_n_mols/2; k++)
 443             {
 444                 nr = k * 3;
 445                 *//* Move -1 to 1 *//*
 446                 molpos[nr] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
 447                 molpos[nr+1] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
 448                 molpos[nr+2] += 2 * (rand() / (RAND_MAX + 1.0)) - 1;
 449
 450                 data[cnt++] = molpos[nr];
 451                 data[cnt++] = molpos[nr + 1];
 452                 data[cnt++] = molpos[nr + 2];
 453                 data[cnt++] = molpos[nr] + 1;
 454                 data[cnt++] = molpos[nr + 1] + 1;
 455                 data[cnt++] = molpos[nr + 2] + 1;
 456                 data[cnt++] = molpos[nr] - 1;
 457                 data[cnt++] = molpos[nr + 1] - 1;
 458                 data[cnt++] = molpos[nr + 2] - 1;
 459             }
 460             if(tng_frame_particle_data_write(*traj, frame_nr + i,
 461                                           TNG_TRAJ_POSITIONS, j * 300, 300,
 462                                           data, TNG_SKIP_HASH) != TNG_SUCCESS)
 463             {
 464                 printf("Error adding data. %s: %d\n", __FILE__, __LINE__);
 465                 free(molpos);
 466                 free(data);
 467                 return(TNG_CRITICAL);
 468             }
 469         }
 470     }
 471 */
 472     free(molpos);
 473     free(data);
 474
 475     tng_trajectory_destroy(traj);
 476     tng_trajectory_init(traj);
 477     tng_input_file_set(*traj, TNG_EXAMPLE_FILES_DIR "tng_test.tng");
 478
 479     stat = tng_file_headers_read(*traj, TNG_SKIP_HASH);
 480
 481     while(stat == TNG_SUCCESS)
 482     {
 483         stat = tng_frame_set_read_next(*traj, TNG_SKIP_HASH);
 484     }
 485
 486     return(stat);
 487 }
 488
 489 /* This test relies on knowing that the box shape is stored as double */
 490 tng_function_status tng_test_get_box_data(tng_trajectory_t traj)
 491 {
 492     int64_t n_frames, n_values_per_frame;
 493     union data_values **values = 0;
 494     char type;
 495
 496     if(tng_data_get(traj, TNG_TRAJ_BOX_SHAPE, &values, &n_frames,
 497                     &n_values_per_frame, &type) != TNG_SUCCESS)
 498     {
 499         printf("Failed getting box shape. %s: %d\n", __FILE__, __LINE__);
 500         return(TNG_CRITICAL);
 501     }
 502
 503 /*
 504 //     int64_t i, j;
 505 //     printf("Box shape:");
 506 //     for(i=0; i<n_frames; i++)
 507 //     {
 508 //         for(j=0; j<n_values_per_frame; j++)
 509 //         {
 510 //             printf("\t%f", (values[i][j]).d);
 511 //         }
 512 //         printf("\n");
 513 //     }
 514 */
 515     tng_data_values_free(traj, values, n_frames, n_values_per_frame, type);
 516
 517     return(TNG_SUCCESS);
 518 }
 519
 520 /* This test relies on knowing that the positions are stored as float
 521  * and that the data is not sparse (i.e. as many frames in the data
 522  * as in the frame set */
 523 tng_function_status tng_test_get_positions_data(tng_trajectory_t traj)
 524 {
 525     int64_t n_frames, n_particles, n_values_per_frame;
 526     union data_values ***values = 0;
 527     char type;
 528
 529     if(tng_particle_data_get(traj, TNG_TRAJ_POSITIONS, &values, &n_frames,
 530                              &n_particles, &n_values_per_frame, &type) !=
 531        TNG_SUCCESS)
 532     {
 533         printf("Failed getting particle positions. %s: %d\n", __FILE__, __LINE__);
 534         return(TNG_CRITICAL);
 535     }
 536
 537 /*
 538 //     int64_t i, j, k;
 539 //     struct tng_trajectory_frame_set *frame_set =
 540 //     &traj->current_trajectory_frame_set;
 541 //     for(i = 0; i<n_frames; i++)
 542 //     {
 543 //         printf("Frame %"PRId64"\n", frame_set->first_frame + i);
 544 //         for(j = 0; j<n_particles; j++)
 545 //         {
 546 //             printf("Particle %"PRId64":", j);
 547 //             for(k=0; k<n_values_per_frame; k++)
 548 //             {
 549 //                 printf("\t%f", (values[i][j][k]).f);
 550 //             }
 551 //             printf("\n");
 552 //         }
 553 //     }
 554 */
 555     tng_particle_data_values_free(traj, values, n_frames, n_particles,
 556                                   n_values_per_frame, type);
 557
 558     values = 0;
 559
 560     tng_particle_data_interval_get(traj, TNG_TRAJ_POSITIONS, 11000, 11499,
 561                                    TNG_SKIP_HASH, &values, &n_particles,
 562                                    &n_values_per_frame, &type);
 563
 564     /* Here the particle positions can be printed */
 565
 566     tng_particle_data_values_free(traj, values, 500, n_particles,
 567                                   n_values_per_frame, type);
 568
 569     return(TNG_SUCCESS);
 570 }
 571
 572 int main()
 573 {
 574     tng_trajectory_t traj;
 575     tng_function_status stat;
 576     char time_str[TNG_MAX_DATE_STR_LEN];
 577
 578     if(tng_trajectory_init(&traj) != TNG_SUCCESS)
 579     {
 580         tng_trajectory_destroy(&traj);
 581         printf("Test Init trajectory:\t\t\t\tFailed. %s: %d.\n",
 582                __FILE__, __LINE__);
 583         exit(1);
 584     }
 585     printf("Test Init trajectory:\t\t\t\tSucceeded.\n");
 586
 587     tng_time_get_str(traj, time_str);
 588
 589     printf("Creation time: %s\n", time_str);
 590
 591     tng_input_file_set(traj, TNG_EXAMPLE_FILES_DIR "tng_example.tng");
 592     tng_output_file_set(traj, TNG_EXAMPLE_FILES_DIR "tng_example_out.tng");
 593
 594
 595     if(tng_test_read_and_write_file(traj) == TNG_CRITICAL)
 596     {
 597         printf("Test Read and write file:\t\t\tFailed. %s: %d\n",
 598                __FILE__, __LINE__);
 599     }
 600     else
 601     {
 602         printf("Test Read and write file:\t\t\tSucceeded.\n");
 603     }
 604
 605     if(tng_test_get_box_data(traj) != TNG_SUCCESS)
 606     {
 607         printf("Test Get data:\t\t\t\t\tFailed. %s: %d\n",
 608                __FILE__, __LINE__);
 609     }
 610     else
 611     {
 612         printf("Test Get data:\t\t\t\t\tSucceeded.\n");
 613     }
 614
 615     if(tng_trajectory_destroy(&traj) == TNG_CRITICAL ||
 616        tng_trajectory_init(&traj) == TNG_CRITICAL)
 617     {
 618         printf("Test Destroy and init trajectory:\t\tFailed. %s: %d\n",
 619                __FILE__, __LINE__);
 620     }
 621     else
 622     {
 623         printf("Test Destroy and init trajectory:\t\tSucceeded.\n");
 624     }
 625
 626
 627     tng_output_file_set(traj, TNG_EXAMPLE_FILES_DIR "tng_test.tng");
 628
 629     if(tng_test_write_and_read_traj(&traj) == TNG_CRITICAL)
 630     {
 631         printf("Test Write and read file:\t\t\tFailed. %s: %d\n",
 632                __FILE__, __LINE__);
 633     }
 634     else
 635     {
 636         printf("Test Write and read file:\t\t\tSucceeded.\n");
 637     }
 638
 639     if(tng_test_get_positions_data(traj) != TNG_SUCCESS)
 640     {
 641         printf("Test Get particle data:\t\t\t\tFailed. %s: %d\n",
 642                __FILE__, __LINE__);
 643     }
 644     else
 645     {
 646         printf("Test Get particle data:\t\t\t\tSucceeded.\n");
 647     }
 648
 649     if(tng_trajectory_destroy(&traj) == TNG_CRITICAL)
 650     {
 651         printf("Test Destroy trajectory:\t\t\tFailed. %s: %d.\n",
 652                __FILE__, __LINE__);
 653         exit(1);
 654     }
 655     else
 656     {
 657         printf("Test Destroy trajectory:\t\t\tSucceeded.\n");
 658     }
 659
 660
 661     stat = tng_util_trajectory_open(TNG_EXAMPLE_FILES_DIR "tng_test.tng", 'r', &traj);
 662
 663     if(stat != TNG_SUCCESS)
 664     {
 665         printf("Test Utility function open:\t\t\tFailed. %s: %d.\n",
 666                __FILE__, __LINE__);
 667         exit(1);
 668     }
 669     else
 670     {
 671         printf("Test Utility function open:\t\t\tSucceeded.\n");
 672     }
 673
 674     stat = tng_util_trajectory_close(&traj);
 675     if(stat != TNG_SUCCESS)
 676     {
 677         printf("Test Utility function close:\t\t\tFailed. %s: %d.\n",
 678                __FILE__, __LINE__);
 679         exit(1);
 680     }
 681     else
 682     {
 683         printf("Test Utility function close:\t\t\tSucceeded.\n");
 684     }
 685
 686     printf("Tests finished\n");
 687
 688     exit(0);
 689 }