- Timestamp:
- Aug 9, 2010, 5:57:50 PM (14 years ago)
- Branches:
- Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
- Children:
- 353e82
- Parents:
- 7a7ad1
- git-author:
- Frederik Heber <heber@…> (08/09/10 17:11:50)
- git-committer:
- Frederik Heber <heber@…> (08/09/10 17:57:50)
- Location:
- tests/regression
- Files:
-
- 4 added
- 1 deleted
- 2 edited
- 1 moved
-
Simple_configuration/8/post/test-cuboid.xyz-sorted (added)
-
Simple_configuration/8/post/test-sphere.xyz-sorted (moved) (moved from tests/regression/Simple_configuration/8/post/test.xyz ) (2 diffs)
-
Simple_configuration/8/post/test-withoutcuboid.xyz-sorted (added)
-
Simple_configuration/8/post/test-withoutsphere.xyz-sorted (added)
-
Simple_configuration/8/post/test.xyz-sorted (modified) (9 diffs)
-
Simple_configuration/8/pre/test.conf (deleted)
-
Simple_configuration/8/pre/test.xyz (added)
-
testsuite-simple_configuration.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Simple_configuration/8/post/test-sphere.xyz-sorted
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tests/regression/Simple_configuration/8/post/test.xyz-sorted
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8.57143 212 H 15.0443 0 9.58 213 H 15.0443 11.4286 0 214 H 15.0443 11.4286 1.00857 215 H 15.0443 11.4286 11.4286 216 H 15.0443 11.4286 12.4371 217 H 15.0443 11.4286 14.2857 218 H 15.0443 11.4286 15.2943 219 H 15.0443 11.4286 17.1429 220 H 15.0443 11.4286 18.1514 221 H 15.0443 11.4286 2.85714 222 H 15.0443 11.4286 3.86571 223 H 15.0443 11.4286 5.71429 224 H 15.0443 11.4286 6.72285 225 H 15.0443 11.4286 8.57143 226 H 15.0443 11.4286 9.58 227 H 15.0443 14.2857 0 228 H 15.0443 14.2857 1.00857 229 H 15.0443 14.2857 11.4286 230 H 15.0443 14.2857 12.4371 231 H 15.0443 14.2857 14.2857 232 H 15.0443 14.2857 15.2943 233 H 15.0443 14.2857 17.1429 234 H 15.0443 14.2857 18.1514 235 H 15.0443 14.2857 2.85714 236 H 15.0443 14.2857 3.86571 237 H 15.0443 14.2857 5.71429 238 H 15.0443 14.2857 6.72285 239 H 15.0443 14.2857 8.57143 240 H 15.0443 14.2857 9.58 241 H 15.0443 17.1429 0 242 H 15.0443 17.1429 1.00857 243 H 15.0443 17.1429 11.4286 244 H 15.0443 17.1429 12.4371 245 H 15.0443 17.1429 14.2857 246 H 15.0443 17.1429 15.2943 247 H 15.0443 17.1429 17.1429 248 H 15.0443 17.1429 18.1514 249 H 15.0443 17.1429 2.85714 250 H 15.0443 17.1429 3.86571 251 H 15.0443 17.1429 5.71429 252 H 15.0443 17.1429 6.72285 253 H 15.0443 17.1429 8.57143 254 H 15.0443 17.1429 9.58 255 H 15.0443 2.85714 0 256 H 15.0443 2.85714 1.00857 257 H 15.0443 2.85714 11.4286 258 H 15.0443 2.85714 12.4371 259 H 15.0443 2.85714 14.2857 260 H 15.0443 2.85714 15.2943 261 H 15.0443 2.85714 17.1429 262 H 15.0443 2.85714 18.1514 263 H 15.0443 2.85714 2.85714 264 H 15.0443 2.85714 3.86571 265 H 15.0443 2.85714 5.71429 266 H 15.0443 2.85714 6.72285 267 H 15.0443 2.85714 8.57143 268 H 15.0443 2.85714 9.58 269 H 15.0443 5.71429 0 270 H 15.0443 5.71429 1.00857 271 H 15.0443 5.71429 11.4286 272 H 15.0443 5.71429 12.4371 273 H 15.0443 5.71429 14.2857 274 H 15.0443 5.71429 15.2943 275 H 15.0443 5.71429 17.1429 276 H 15.0443 5.71429 18.1514 277 H 15.0443 5.71429 2.85714 278 H 15.0443 5.71429 3.86571 279 H 15.0443 5.71429 5.71429 280 H 15.0443 5.71429 6.72285 281 H 15.0443 5.71429 8.57143 282 H 15.0443 5.71429 9.58 283 H 15.0443 8.57143 0 284 H 15.0443 8.57143 1.00857 285 H 15.0443 8.57143 11.4286 286 H 15.0443 8.57143 12.4371 287 H 15.0443 8.57143 14.2857 288 H 15.0443 8.57143 15.2943 289 H 15.0443 8.57143 17.1429 290 H 15.0443 8.57143 18.1514 291 H 15.0443 8.57143 2.85714 292 H 15.0443 8.57143 3.86571 293 H 15.0443 8.57143 5.71429 294 H 15.0443 8.57143 6.72285 295 H 15.0443 8.57143 8.57143 296 H 15.0443 8.57143 9.58 297 H 17.9015 0 0 298 H 17.9015 0 1.00857 299 H 17.9015 0 11.4286 300 H 17.9015 0 12.4371 301 H 17.9015 0 14.2857 302 H 17.9015 0 15.2943 303 H 17.9015 0 17.1429 304 H 17.9015 0 18.1514 305 H 17.9015 0 2.85714 306 H 17.9015 0 3.86571 307 H 17.9015 0 5.71429 308 H 17.9015 0 6.72285 309 H 17.9015 0 8.57143 310 H 17.9015 0 9.58 311 H 17.9015 11.4286 0 312 H 17.9015 11.4286 1.00857 313 H 17.9015 11.4286 11.4286 314 H 17.9015 11.4286 12.4371 315 H 17.9015 11.4286 14.2857 316 H 17.9015 11.4286 15.2943 317 H 17.9015 11.4286 17.1429 318 H 17.9015 11.4286 18.1514 319 H 17.9015 11.4286 2.85714 320 H 17.9015 11.4286 3.86571 321 H 17.9015 11.4286 5.71429 322 H 17.9015 11.4286 6.72285 323 H 17.9015 11.4286 8.57143 324 H 17.9015 11.4286 9.58 325 H 17.9015 14.2857 0 326 H 17.9015 14.2857 1.00857 327 H 17.9015 14.2857 11.4286 328 H 17.9015 14.2857 12.4371 329 H 17.9015 14.2857 14.2857 330 H 17.9015 14.2857 15.2943 331 H 17.9015 14.2857 17.1429 332 H 17.9015 14.2857 18.1514 333 H 17.9015 14.2857 2.85714 334 H 17.9015 14.2857 3.86571 335 H 17.9015 14.2857 5.71429 336 H 17.9015 14.2857 6.72285 337 H 17.9015 14.2857 8.57143 338 H 17.9015 14.2857 9.58 339 H 17.9015 17.1429 0 340 H 17.9015 17.1429 1.00857 341 H 17.9015 17.1429 11.4286 342 H 17.9015 17.1429 12.4371 343 H 17.9015 17.1429 14.2857 344 H 17.9015 17.1429 15.2943 345 H 17.9015 17.1429 17.1429 346 H 17.9015 17.1429 18.1514 347 H 17.9015 17.1429 2.85714 348 H 17.9015 17.1429 3.86571 349 H 17.9015 17.1429 5.71429 350 H 17.9015 17.1429 6.72285 351 H 17.9015 17.1429 8.57143 352 H 17.9015 17.1429 9.58 353 H 17.9015 2.85714 0 354 H 17.9015 2.85714 1.00857 355 H 17.9015 2.85714 11.4286 356 H 17.9015 2.85714 12.4371 357 H 17.9015 2.85714 14.2857 358 H 17.9015 2.85714 15.2943 359 H 17.9015 2.85714 17.1429 360 H 17.9015 2.85714 18.1514 361 H 17.9015 2.85714 2.85714 362 H 17.9015 2.85714 3.86571 363 H 17.9015 2.85714 5.71429 364 H 17.9015 2.85714 6.72285 365 H 17.9015 2.85714 8.57143 366 H 17.9015 2.85714 9.58 367 H 17.9015 5.71429 0 368 H 17.9015 5.71429 1.00857 369 H 17.9015 5.71429 11.4286 370 H 17.9015 5.71429 12.4371 371 H 17.9015 5.71429 14.2857 372 H 17.9015 5.71429 15.2943 373 H 17.9015 5.71429 17.1429 374 H 17.9015 5.71429 18.1514 375 H 17.9015 5.71429 2.85714 376 H 17.9015 5.71429 3.86571 377 H 17.9015 5.71429 5.71429 378 H 17.9015 5.71429 6.72285 379 H 17.9015 5.71429 8.57143 380 H 17.9015 5.71429 9.58 381 H 17.9015 8.57143 0 382 H 17.9015 8.57143 1.00857 383 H 17.9015 8.57143 11.4286 384 H 17.9015 8.57143 12.4371 385 H 17.9015 8.57143 14.2857 386 H 17.9015 8.57143 15.2943 387 H 17.9015 8.57143 17.1429 388 H 17.9015 8.57143 18.1514 389 H 17.9015 8.57143 2.85714 390 H 17.9015 8.57143 3.86571 391 H 17.9015 8.57143 5.71429 392 H 17.9015 8.57143 6.72285 393 H 17.9015 8.57143 8.57143 394 H 17.9015 8.57143 9.58 26 395 H 3.61574 0 0 27 396 H 3.61574 0 1.00857 397 H 3.61574 0 11.4286 398 H 3.61574 0 12.4371 399 H 3.61574 0 14.2857 400 H 3.61574 0 15.2943 401 H 3.61574 0 17.1429 402 H 3.61574 0 18.1514 28 403 H 3.61574 0 2.85714 29 404 H 3.61574 0 3.86571 30 405 H 3.61574 0 5.71429 31 406 H 3.61574 0 6.72285 407 H 3.61574 0 8.57143 408 H 3.61574 0 9.58 409 H 3.61574 11.4286 0 410 H 3.61574 11.4286 1.00857 411 H 3.61574 11.4286 11.4286 412 H 3.61574 11.4286 12.4371 413 H 3.61574 11.4286 14.2857 414 H 3.61574 11.4286 15.2943 415 H 3.61574 11.4286 17.1429 416 H 3.61574 11.4286 18.1514 417 H 3.61574 11.4286 2.85714 418 H 3.61574 11.4286 3.86571 419 H 3.61574 11.4286 5.71429 420 H 3.61574 11.4286 6.72285 421 H 3.61574 11.4286 8.57143 422 H 3.61574 11.4286 9.58 423 H 3.61574 14.2857 0 424 H 3.61574 14.2857 1.00857 425 H 3.61574 14.2857 11.4286 426 H 3.61574 14.2857 12.4371 427 H 3.61574 14.2857 14.2857 428 H 3.61574 14.2857 15.2943 429 H 3.61574 14.2857 17.1429 430 H 3.61574 14.2857 18.1514 431 H 3.61574 14.2857 2.85714 432 H 3.61574 14.2857 3.86571 433 H 3.61574 14.2857 5.71429 434 H 3.61574 14.2857 6.72285 435 H 3.61574 14.2857 8.57143 436 H 3.61574 14.2857 9.58 437 H 3.61574 17.1429 0 438 H 3.61574 17.1429 1.00857 439 H 3.61574 17.1429 11.4286 440 H 3.61574 17.1429 12.4371 441 H 3.61574 17.1429 14.2857 442 H 3.61574 17.1429 15.2943 443 H 3.61574 17.1429 17.1429 444 H 3.61574 17.1429 18.1514 445 H 3.61574 17.1429 2.85714 446 H 3.61574 17.1429 3.86571 447 H 3.61574 17.1429 5.71429 448 H 3.61574 17.1429 6.72285 449 H 3.61574 17.1429 8.57143 450 H 3.61574 17.1429 9.58 32 451 H 3.61574 2.85714 0 33 452 H 3.61574 2.85714 1.00857 453 H 3.61574 2.85714 11.4286 454 H 3.61574 2.85714 12.4371 455 H 3.61574 2.85714 14.2857 456 H 3.61574 2.85714 15.2943 457 H 3.61574 2.85714 17.1429 458 H 3.61574 2.85714 18.1514 34 459 H 3.61574 2.85714 2.85714 35 460 H 3.61574 2.85714 3.86571 … … 37 462 H 3.61574 2.85714 6.72285 38 463 H 3.61574 2.85714 8.57143 464 H 3.61574 2.85714 9.58 39 465 H 3.61574 5.71429 0 40 466 H 3.61574 5.71429 1.00857 467 H 3.61574 5.71429 11.4286 468 H 3.61574 5.71429 12.4371 469 H 3.61574 5.71429 14.2857 470 H 3.61574 5.71429 15.2943 471 H 3.61574 5.71429 17.1429 472 H 3.61574 5.71429 18.1514 41 473 H 3.61574 5.71429 2.85714 42 474 H 3.61574 5.71429 3.86571 … … 44 476 H 3.61574 5.71429 6.72285 45 477 H 3.61574 5.71429 8.57143 478 H 3.61574 5.71429 9.58 479 H 3.61574 8.57143 0 46 480 H 3.61574 8.57143 1.00857 481 H 3.61574 8.57143 11.4286 482 H 3.61574 8.57143 12.4371 483 H 3.61574 8.57143 14.2857 484 H 3.61574 8.57143 15.2943 485 H 3.61574 8.57143 17.1429 486 H 3.61574 8.57143 18.1514 47 487 H 3.61574 8.57143 2.85714 48 488 H 3.61574 8.57143 3.86571 49 489 H 3.61574 8.57143 5.71429 490 H 3.61574 8.57143 6.72285 491 H 3.61574 8.57143 8.57143 492 H 3.61574 8.57143 9.58 50 493 H 6.39363 3.90454 3.53589 51 494 H 6.47289 0 0 52 495 H 6.47289 0 1.00857 496 H 6.47289 0 11.4286 497 H 6.47289 0 12.4371 498 H 6.47289 0 14.2857 499 H 6.47289 0 15.2943 500 H 6.47289 0 17.1429 501 H 6.47289 0 18.1514 53 502 H 6.47289 0 2.85714 54 503 H 6.47289 0 3.86571 … … 57 506 H 6.47289 0 8.57143 58 507 H 6.47289 0 9.58 508 H 6.47289 11.4286 0 509 H 6.47289 11.4286 1.00857 510 H 6.47289 11.4286 11.4286 511 H 6.47289 11.4286 12.4371 512 H 6.47289 11.4286 14.2857 513 H 6.47289 11.4286 15.2943 514 H 6.47289 11.4286 17.1429 515 H 6.47289 11.4286 18.1514 516 H 6.47289 11.4286 2.85714 517 H 6.47289 11.4286 3.86571 518 H 6.47289 11.4286 5.71429 519 H 6.47289 11.4286 6.72285 520 H 6.47289 11.4286 8.57143 521 H 6.47289 11.4286 9.58 522 H 6.47289 14.2857 0 523 H 6.47289 14.2857 1.00857 524 H 6.47289 14.2857 11.4286 525 H 6.47289 14.2857 12.4371 526 H 6.47289 14.2857 14.2857 527 H 6.47289 14.2857 15.2943 528 H 6.47289 14.2857 17.1429 529 H 6.47289 14.2857 18.1514 530 H 6.47289 14.2857 2.85714 531 H 6.47289 14.2857 3.86571 532 H 6.47289 14.2857 5.71429 533 H 6.47289 14.2857 6.72285 534 H 6.47289 14.2857 8.57143 535 H 6.47289 14.2857 9.58 536 H 6.47289 17.1429 0 537 H 6.47289 17.1429 1.00857 538 H 6.47289 17.1429 11.4286 539 H 6.47289 17.1429 12.4371 540 H 6.47289 17.1429 14.2857 541 H 6.47289 17.1429 15.2943 542 H 6.47289 17.1429 17.1429 543 H 6.47289 17.1429 18.1514 544 H 6.47289 17.1429 2.85714 545 H 6.47289 17.1429 3.86571 546 H 6.47289 17.1429 5.71429 547 H 6.47289 17.1429 6.72285 548 H 6.47289 17.1429 8.57143 549 H 6.47289 17.1429 9.58 59 550 H 6.47289 2.85714 0 551 H 6.47289 2.85714 11.4286 552 H 6.47289 2.85714 12.4371 553 H 6.47289 2.85714 14.2857 554 H 6.47289 2.85714 15.2943 555 H 6.47289 2.85714 17.1429 556 H 6.47289 2.85714 18.1514 60 557 H 6.47289 2.85714 6.72285 61 558 H 6.47289 2.85714 8.57143 … … 63 560 H 6.47289 5.71429 0 64 561 H 6.47289 5.71429 1.00857 562 H 6.47289 5.71429 11.4286 563 H 6.47289 5.71429 12.4371 564 H 6.47289 5.71429 14.2857 565 H 6.47289 5.71429 15.2943 566 H 6.47289 5.71429 17.1429 567 H 6.47289 5.71429 18.1514 65 568 H 6.47289 5.71429 5.71429 66 569 H 6.47289 5.71429 6.72285 … … 69 572 H 6.47289 8.57143 0 70 573 H 6.47289 8.57143 1.00857 574 H 6.47289 8.57143 11.4286 575 H 6.47289 8.57143 12.4371 576 H 6.47289 8.57143 14.2857 577 H 6.47289 8.57143 15.2943 578 H 6.47289 8.57143 17.1429 579 H 6.47289 8.57143 18.1514 71 580 H 6.47289 8.57143 2.85714 72 581 H 6.47289 8.57143 3.86571 73 582 H 6.47289 8.57143 5.71429 74 583 H 6.47289 8.57143 6.72285 584 H 6.47289 8.57143 8.57143 585 H 6.47289 8.57143 9.58 75 586 H 7.28359 2.64589 2.64589 76 587 H 7.28359 2.64589 4.42589 … … 79 590 H 9.33003 0 0 80 591 H 9.33003 0 1.00857 592 H 9.33003 0 11.4286 593 H 9.33003 0 12.4371 594 H 9.33003 0 14.2857 595 H 9.33003 0 15.2943 596 H 9.33003 0 17.1429 597 H 9.33003 0 18.1514 81 598 H 9.33003 0 2.85714 82 599 H 9.33003 0 3.86571 … … 84 601 H 9.33003 0 6.72285 85 602 H 9.33003 0 8.57143 603 H 9.33003 0 9.58 604 H 9.33003 11.4286 0 605 H 9.33003 11.4286 1.00857 606 H 9.33003 11.4286 11.4286 607 H 9.33003 11.4286 12.4371 608 H 9.33003 11.4286 14.2857 609 H 9.33003 11.4286 15.2943 610 H 9.33003 11.4286 17.1429 611 H 9.33003 11.4286 18.1514 612 H 9.33003 11.4286 2.85714 613 H 9.33003 11.4286 3.86571 614 H 9.33003 11.4286 5.71429 615 H 9.33003 11.4286 6.72285 616 H 9.33003 11.4286 8.57143 617 H 9.33003 11.4286 9.58 618 H 9.33003 14.2857 0 619 H 9.33003 14.2857 1.00857 620 H 9.33003 14.2857 11.4286 621 H 9.33003 14.2857 12.4371 622 H 9.33003 14.2857 14.2857 623 H 9.33003 14.2857 15.2943 624 H 9.33003 14.2857 17.1429 625 H 9.33003 14.2857 18.1514 626 H 9.33003 14.2857 2.85714 627 H 9.33003 14.2857 3.86571 628 H 9.33003 14.2857 5.71429 629 H 9.33003 14.2857 6.72285 630 H 9.33003 14.2857 8.57143 631 H 9.33003 14.2857 9.58 632 H 9.33003 17.1429 0 633 H 9.33003 17.1429 1.00857 634 H 9.33003 17.1429 11.4286 635 H 9.33003 17.1429 12.4371 636 H 9.33003 17.1429 14.2857 637 H 9.33003 17.1429 15.2943 638 H 9.33003 17.1429 17.1429 639 H 9.33003 17.1429 18.1514 640 H 9.33003 17.1429 2.85714 641 H 9.33003 17.1429 3.86571 642 H 9.33003 17.1429 5.71429 643 H 9.33003 17.1429 6.72285 644 H 9.33003 17.1429 8.57143 645 H 9.33003 17.1429 9.58 86 646 H 9.33003 2.85714 0 647 H 9.33003 2.85714 11.4286 648 H 9.33003 2.85714 12.4371 649 H 9.33003 2.85714 14.2857 650 H 9.33003 2.85714 15.2943 651 H 9.33003 2.85714 17.1429 652 H 9.33003 2.85714 18.1514 87 653 H 9.33003 2.85714 6.72285 88 654 H 9.33003 2.85714 8.57143 89 655 H 9.33003 2.85714 9.58 90 656 H 9.33003 5.71429 0 657 H 9.33003 5.71429 11.4286 658 H 9.33003 5.71429 12.4371 659 H 9.33003 5.71429 14.2857 660 H 9.33003 5.71429 15.2943 661 H 9.33003 5.71429 17.1429 662 H 9.33003 5.71429 18.1514 91 663 H 9.33003 5.71429 6.72285 92 664 H 9.33003 5.71429 8.57143 … … 94 666 H 9.33003 8.57143 0 95 667 H 9.33003 8.57143 1.00857 668 H 9.33003 8.57143 11.4286 669 H 9.33003 8.57143 12.4371 670 H 9.33003 8.57143 14.2857 671 H 9.33003 8.57143 15.2943 672 H 9.33003 8.57143 17.1429 673 H 9.33003 8.57143 18.1514 96 674 H 9.33003 8.57143 2.85714 97 675 H 9.33003 8.57143 3.86571 98 676 H 9.33003 8.57143 5.71429 99 677 H 9.33003 8.57143 6.72285 678 H 9.33003 8.57143 8.57143 679 H 9.33003 8.57143 9.58 100 680 H 9.78209 2.64589 2.64589 101 681 H 9.78209 2.64589 4.42589 682 O 0 0 0.504284 683 O 0 0 11.9329 684 O 0 0 14.79 685 O 0 0 17.6471 686 O 0 0 3.36143 687 O 0 0 6.21857 688 O 0 0 9.07571 689 O 0 11.4286 0.504284 690 O 0 11.4286 11.9329 691 O 0 11.4286 14.79 692 O 0 11.4286 17.6471 693 O 0 11.4286 3.36143 694 O 0 11.4286 6.21857 695 O 0 11.4286 9.07571 696 O 0 14.2857 0.504284 697 O 0 14.2857 11.9329 698 O 0 14.2857 14.79 699 O 0 14.2857 17.6471 700 O 0 14.2857 3.36143 701 O 0 14.2857 6.21857 702 O 0 14.2857 9.07571 703 O 0 17.1429 0.504284 704 O 0 17.1429 11.9329 705 O 0 17.1429 14.79 706 O 0 17.1429 17.6471 707 O 0 17.1429 3.36143 708 O 0 17.1429 6.21857 709 O 0 17.1429 9.07571 710 O 0 2.85714 0.504284 711 O 0 2.85714 11.9329 712 O 0 2.85714 14.79 713 O 0 2.85714 17.6471 714 O 0 2.85714 3.36143 715 O 0 2.85714 6.21857 716 O 0 2.85714 9.07571 717 O 0 5.71429 0.504284 718 O 0 5.71429 11.9329 719 O 0 5.71429 14.79 720 O 0 5.71429 17.6471 721 O 0 5.71429 3.36143 722 O 0 5.71429 6.21857 723 O 0 5.71429 9.07571 724 O 0 8.57143 0.504284 725 O 0 8.57143 11.9329 726 O 0 8.57143 14.79 727 O 0 8.57143 17.6471 728 O 0 8.57143 3.36143 729 O 0 8.57143 6.21857 730 O 0 8.57143 9.07571 102 731 O 11.4286 0 0.504284 732 O 11.4286 0 11.9329 733 O 11.4286 0 14.79 734 O 11.4286 0 17.6471 103 735 O 11.4286 0 3.36143 104 736 O 11.4286 0 6.21857 737 O 11.4286 0 9.07571 738 O 11.4286 11.4286 0.504284 739 O 11.4286 11.4286 11.9329 740 O 11.4286 11.4286 14.79 741 O 11.4286 11.4286 17.6471 742 O 11.4286 11.4286 3.36143 743 O 11.4286 11.4286 6.21857 744 O 11.4286 11.4286 9.07571 745 O 11.4286 14.2857 0.504284 746 O 11.4286 14.2857 11.9329 747 O 11.4286 14.2857 14.79 748 O 11.4286 14.2857 17.6471 749 O 11.4286 14.2857 3.36143 750 O 11.4286 14.2857 6.21857 751 O 11.4286 14.2857 9.07571 752 O 11.4286 17.1429 0.504284 753 O 11.4286 17.1429 11.9329 754 O 11.4286 17.1429 14.79 755 O 11.4286 17.1429 17.6471 756 O 11.4286 17.1429 3.36143 757 O 11.4286 17.1429 6.21857 758 O 11.4286 17.1429 9.07571 105 759 O 11.4286 2.85714 0.504284 760 O 11.4286 2.85714 11.9329 761 O 11.4286 2.85714 14.79 762 O 11.4286 2.85714 17.6471 106 763 O 11.4286 2.85714 6.21857 107 764 O 11.4286 2.85714 9.07571 108 765 O 11.4286 5.71429 0.504284 766 O 11.4286 5.71429 11.9329 767 O 11.4286 5.71429 14.79 768 O 11.4286 5.71429 17.6471 109 769 O 11.4286 5.71429 6.21857 770 O 11.4286 5.71429 9.07571 771 O 11.4286 8.57143 0.504284 772 O 11.4286 8.57143 11.9329 773 O 11.4286 8.57143 14.79 774 O 11.4286 8.57143 17.6471 110 775 O 11.4286 8.57143 3.36143 776 O 11.4286 8.57143 6.21857 777 O 11.4286 8.57143 9.07571 778 O 14.2857 0 0.504284 779 O 14.2857 0 11.9329 780 O 14.2857 0 14.79 781 O 14.2857 0 17.6471 782 O 14.2857 0 3.36143 783 O 14.2857 0 6.21857 784 O 14.2857 0 9.07571 785 O 14.2857 11.4286 0.504284 786 O 14.2857 11.4286 11.9329 787 O 14.2857 11.4286 14.79 788 O 14.2857 11.4286 17.6471 789 O 14.2857 11.4286 3.36143 790 O 14.2857 11.4286 6.21857 791 O 14.2857 11.4286 9.07571 792 O 14.2857 14.2857 0.504284 793 O 14.2857 14.2857 11.9329 794 O 14.2857 14.2857 14.79 795 O 14.2857 14.2857 17.6471 796 O 14.2857 14.2857 3.36143 797 O 14.2857 14.2857 6.21857 798 O 14.2857 14.2857 9.07571 799 O 14.2857 17.1429 0.504284 800 O 14.2857 17.1429 11.9329 801 O 14.2857 17.1429 14.79 802 O 14.2857 17.1429 17.6471 803 O 14.2857 17.1429 3.36143 804 O 14.2857 17.1429 6.21857 805 O 14.2857 17.1429 9.07571 806 O 14.2857 2.85714 0.504284 807 O 14.2857 2.85714 11.9329 808 O 14.2857 2.85714 14.79 809 O 14.2857 2.85714 17.6471 810 O 14.2857 2.85714 3.36143 811 O 14.2857 2.85714 6.21857 812 O 14.2857 2.85714 9.07571 813 O 14.2857 5.71429 0.504284 814 O 14.2857 5.71429 11.9329 815 O 14.2857 5.71429 14.79 816 O 14.2857 5.71429 17.6471 817 O 14.2857 5.71429 3.36143 818 O 14.2857 5.71429 6.21857 819 O 14.2857 5.71429 9.07571 820 O 14.2857 8.57143 0.504284 821 O 14.2857 8.57143 11.9329 822 O 14.2857 8.57143 14.79 823 O 14.2857 8.57143 17.6471 824 O 14.2857 8.57143 3.36143 825 O 14.2857 8.57143 6.21857 826 O 14.2857 8.57143 9.07571 827 O 17.1429 0 0.504284 828 O 17.1429 0 11.9329 829 O 17.1429 0 14.79 830 O 17.1429 0 17.6471 831 O 17.1429 0 3.36143 832 O 17.1429 0 6.21857 833 O 17.1429 0 9.07571 834 O 17.1429 11.4286 0.504284 835 O 17.1429 11.4286 11.9329 836 O 17.1429 11.4286 14.79 837 O 17.1429 11.4286 17.6471 838 O 17.1429 11.4286 3.36143 839 O 17.1429 11.4286 6.21857 840 O 17.1429 11.4286 9.07571 841 O 17.1429 14.2857 0.504284 842 O 17.1429 14.2857 11.9329 843 O 17.1429 14.2857 14.79 844 O 17.1429 14.2857 17.6471 845 O 17.1429 14.2857 3.36143 846 O 17.1429 14.2857 6.21857 847 O 17.1429 14.2857 9.07571 848 O 17.1429 17.1429 0.504284 849 O 17.1429 17.1429 11.9329 850 O 17.1429 17.1429 14.79 851 O 17.1429 17.1429 17.6471 852 O 17.1429 17.1429 3.36143 853 O 17.1429 17.1429 6.21857 854 O 17.1429 17.1429 9.07571 855 O 17.1429 2.85714 0.504284 856 O 17.1429 2.85714 11.9329 857 O 17.1429 2.85714 14.79 858 O 17.1429 2.85714 17.6471 859 O 17.1429 2.85714 3.36143 860 O 17.1429 2.85714 6.21857 861 O 17.1429 2.85714 9.07571 862 O 17.1429 5.71429 0.504284 863 O 17.1429 5.71429 11.9329 864 O 17.1429 5.71429 14.79 865 O 17.1429 5.71429 17.6471 866 O 17.1429 5.71429 3.36143 867 O 17.1429 5.71429 6.21857 868 O 17.1429 5.71429 9.07571 869 O 17.1429 8.57143 0.504284 870 O 17.1429 8.57143 11.9329 871 O 17.1429 8.57143 14.79 872 O 17.1429 8.57143 17.6471 873 O 17.1429 8.57143 3.36143 874 O 17.1429 8.57143 6.21857 875 O 17.1429 8.57143 9.07571 111 876 O 2.85714 0 0.504284 877 O 2.85714 0 11.9329 878 O 2.85714 0 14.79 879 O 2.85714 0 17.6471 112 880 O 2.85714 0 3.36143 113 881 O 2.85714 0 6.21857 882 O 2.85714 0 9.07571 883 O 2.85714 11.4286 0.504284 884 O 2.85714 11.4286 11.9329 885 O 2.85714 11.4286 14.79 886 O 2.85714 11.4286 17.6471 887 O 2.85714 11.4286 3.36143 888 O 2.85714 11.4286 6.21857 889 O 2.85714 11.4286 9.07571 890 O 2.85714 14.2857 0.504284 891 O 2.85714 14.2857 11.9329 892 O 2.85714 14.2857 14.79 893 O 2.85714 14.2857 17.6471 894 O 2.85714 14.2857 3.36143 895 O 2.85714 14.2857 6.21857 896 O 2.85714 14.2857 9.07571 897 O 2.85714 17.1429 0.504284 898 O 2.85714 17.1429 11.9329 899 O 2.85714 17.1429 14.79 900 O 2.85714 17.1429 17.6471 901 O 2.85714 17.1429 3.36143 902 O 2.85714 17.1429 6.21857 903 O 2.85714 17.1429 9.07571 114 904 O 2.85714 2.85714 0.504284 905 O 2.85714 2.85714 11.9329 906 O 2.85714 2.85714 14.79 907 O 2.85714 2.85714 17.6471 115 908 O 2.85714 2.85714 3.36143 116 909 O 2.85714 2.85714 6.21857 910 O 2.85714 2.85714 9.07571 117 911 O 2.85714 5.71429 0.504284 912 O 2.85714 5.71429 11.9329 913 O 2.85714 5.71429 14.79 914 O 2.85714 5.71429 17.6471 118 915 O 2.85714 5.71429 3.36143 119 916 O 2.85714 5.71429 6.21857 917 O 2.85714 5.71429 9.07571 918 O 2.85714 8.57143 0.504284 919 O 2.85714 8.57143 11.9329 920 O 2.85714 8.57143 14.79 921 O 2.85714 8.57143 17.6471 120 922 O 2.85714 8.57143 3.36143 923 O 2.85714 8.57143 6.21857 924 O 2.85714 8.57143 9.07571 121 925 O 5.71429 0 0.504284 926 O 5.71429 0 11.9329 927 O 5.71429 0 14.79 928 O 5.71429 0 17.6471 122 929 O 5.71429 0 3.36143 123 930 O 5.71429 0 6.21857 124 931 O 5.71429 0 9.07571 932 O 5.71429 11.4286 0.504284 933 O 5.71429 11.4286 11.9329 934 O 5.71429 11.4286 14.79 935 O 5.71429 11.4286 17.6471 936 O 5.71429 11.4286 3.36143 937 O 5.71429 11.4286 6.21857 938 O 5.71429 11.4286 9.07571 939 O 5.71429 14.2857 0.504284 940 O 5.71429 14.2857 11.9329 941 O 5.71429 14.2857 14.79 942 O 5.71429 14.2857 17.6471 943 O 5.71429 14.2857 3.36143 944 O 5.71429 14.2857 6.21857 945 O 5.71429 14.2857 9.07571 946 O 5.71429 17.1429 0.504284 947 O 5.71429 17.1429 11.9329 948 O 5.71429 17.1429 14.79 949 O 5.71429 17.1429 17.6471 950 O 5.71429 17.1429 3.36143 951 O 5.71429 17.1429 6.21857 952 O 5.71429 17.1429 9.07571 125 953 O 5.71429 2.85714 0.504284 954 O 5.71429 2.85714 11.9329 955 O 5.71429 2.85714 14.79 956 O 5.71429 2.85714 17.6471 126 957 O 5.71429 2.85714 6.21857 127 958 O 5.71429 2.85714 9.07571 128 959 O 5.71429 5.71429 0.504284 960 O 5.71429 5.71429 11.9329 961 O 5.71429 5.71429 14.79 962 O 5.71429 5.71429 17.6471 129 963 O 5.71429 5.71429 6.21857 130 964 O 5.71429 5.71429 9.07571 131 965 O 5.71429 8.57143 0.504284 966 O 5.71429 8.57143 11.9329 967 O 5.71429 8.57143 14.79 968 O 5.71429 8.57143 17.6471 132 969 O 5.71429 8.57143 3.36143 133 970 O 5.71429 8.57143 6.21857 971 O 5.71429 8.57143 9.07571 134 972 O 8.57143 0 0.504284 973 O 8.57143 0 11.9329 974 O 8.57143 0 14.79 975 O 8.57143 0 17.6471 135 976 O 8.57143 0 3.36143 136 977 O 8.57143 0 6.21857 137 978 O 8.57143 0 9.07571 979 O 8.57143 11.4286 0.504284 980 O 8.57143 11.4286 11.9329 981 O 8.57143 11.4286 14.79 982 O 8.57143 11.4286 17.6471 983 O 8.57143 11.4286 3.36143 984 O 8.57143 11.4286 6.21857 985 O 8.57143 11.4286 9.07571 986 O 8.57143 14.2857 0.504284 987 O 8.57143 14.2857 11.9329 988 O 8.57143 14.2857 14.79 989 O 8.57143 14.2857 17.6471 990 O 8.57143 14.2857 3.36143 991 O 8.57143 14.2857 6.21857 992 O 8.57143 14.2857 9.07571 993 O 8.57143 17.1429 0.504284 994 O 8.57143 17.1429 11.9329 995 O 8.57143 17.1429 14.79 996 O 8.57143 17.1429 17.6471 997 O 8.57143 17.1429 3.36143 998 O 8.57143 17.1429 6.21857 999 O 8.57143 17.1429 9.07571 138 1000 O 8.57143 2.85714 0.504284 1001 O 8.57143 2.85714 11.9329 1002 O 8.57143 2.85714 14.79 1003 O 8.57143 2.85714 17.6471 139 1004 O 8.57143 2.85714 9.07571 140 1005 O 8.57143 5.71429 0.504284 1006 O 8.57143 5.71429 11.9329 1007 O 8.57143 5.71429 14.79 1008 O 8.57143 5.71429 17.6471 141 1009 O 8.57143 5.71429 9.07571 142 1010 O 8.57143 8.57143 0.504284 1011 O 8.57143 8.57143 11.9329 1012 O 8.57143 8.57143 14.79 1013 O 8.57143 8.57143 17.6471 143 1014 O 8.57143 8.57143 3.36143 144 1015 O 8.57143 8.57143 6.21857 145 144 1016 O 8.57143 8.57143 9.07571 -
tests/regression/testsuite-simple_configuration.at
r7a7ad1 r1cc87e 72 72 AT_CLEANUP 73 73 74 # 8. Removing sphereof atoms74 # 8. Removing _shape_ of atoms 75 75 AT_SETUP([Simple configuration - Removing sphere of atoms]) 76 76 AT_KEYWORDS([configuration]) 77 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0) 78 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz -R 7. --position "7.283585982, 3.275186040, 3.535886037"], 0, [stdout], [stderr]) 79 AT_CHECK([sort -n test.xyz | grep -v "Created by" >test.xyz-sorted], 0, [ignore], [ignore]) 80 AT_CHECK([sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.xyz | grep -v "Created by" >${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.xyz-sorted], 0, [ignore], [ignore]) 77 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutsphere.xyz], 0) 78 AT_CHECK([../../molecuilder -i test-withoutsphere.xyz --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" -r], 0, [stdout], [stderr]) 79 AT_CHECK([sort -n test-withoutsphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore]) 80 AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore]) 81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-sphere.xyz], 0) 82 AT_CHECK([../../molecuilder -i test-sphere.xyz --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" -r], 0, [stdout], [stderr]) 83 AT_CHECK([sort -n test-sphere.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore]) 84 AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore]) 85 AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 86 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore]) 87 AT_CLEANUP 88 89 AT_SETUP([Simple configuration - Removing cuboid of atoms]) 90 AT_KEYWORDS([configuration]) 91 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-withoutcuboid.xyz], 0) 92 AT_CHECK([../../molecuilder -i test-withoutcuboid.xyz --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" -r], 0, [stdout], [stderr]) 93 AT_CHECK([sort -n test-withoutcuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore]) 94 AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore]) 95 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.xyz test-cuboid.xyz], 0) 96 AT_CHECK([../../molecuilder -i test-cuboid.xyz --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" -r], 0, [stdout], [stderr]) 97 AT_CHECK([sort -n test-cuboid.xyz | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore]) 98 AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore]) 99 AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore]) 81 100 AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore]) 82 101 AT_CLEANUP
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