source: tests/regression/Selection/Atoms/3/post/sphere.xyz@ 63839f

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 Candidate_v1.7.0 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
Last change on this file since 63839f was 512f85, checked in by Frederik Heber <heber@…>, 15 years ago

Added regression test for each SelectionAction on atoms.

  • Moved testsuite-selection.at to subfolder Selection.
  • testsuite-selection.at just contains includes for each Action.
  • Therein subfolder Atoms contains:
    • testsuite-selection-....at: one for each Action.
    • all folders with pre and post files.
  • all tests include Undo/Redo and select/unselect
  • each regression file has been tested thoroughly, especially for cuboid and sphere selection.
  • Property mode set to 100644
File size: 13.2 KB
RevLine 
[512f85]1524
2 Created by Molecuilder for select-atoms-inside-sphere test
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452H 15.0443 14.2857 3.86571
453H 15.0443 14.2857 2.85714
454O 14.2857 14.2857 6.21857
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456H 15.0443 14.2857 5.71429
457O 14.2857 14.2857 9.07571
458H 15.0443 14.2857 9.58
459H 15.0443 14.2857 8.57143
460O 14.2857 14.2857 11.9329
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462H 15.0443 14.2857 11.4286
463O 14.2857 14.2857 14.79
464H 15.0443 14.2857 15.2943
465H 15.0443 14.2857 14.2857
466O 14.2857 14.2857 17.6471
467H 15.0443 14.2857 17.1429
468O 14.2857 17.1429 6.21857
469H 15.0443 17.1429 6.72285
470H 15.0443 17.1429 5.71429
471O 14.2857 17.1429 9.07571
472H 15.0443 17.1429 9.58
473H 15.0443 17.1429 8.57143
474O 14.2857 17.1429 11.9329
475H 15.0443 17.1429 12.4371
476H 15.0443 17.1429 11.4286
477O 14.2857 17.1429 14.79
478H 15.0443 17.1429 14.2857
479O 17.1429 5.71429 6.21857
480H 17.9015 5.71429 6.72285
481H 17.9015 5.71429 5.71429
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483H 17.9015 5.71429 9.58
484H 17.9015 5.71429 8.57143
485O 17.1429 5.71429 11.9329
486H 17.9015 5.71429 12.4371
487H 17.9015 5.71429 11.4286
488O 17.1429 5.71429 14.79
489H 17.9015 5.71429 14.2857
490O 17.1429 8.57143 3.36143
491O 17.1429 8.57143 6.21857
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493H 17.9015 8.57143 5.71429
494O 17.1429 8.57143 9.07571
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496H 17.9015 8.57143 8.57143
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501H 17.9015 8.57143 15.2943
502H 17.9015 8.57143 14.2857
503O 17.1429 11.4286 3.36143
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506H 17.9015 11.4286 5.71429
507O 17.1429 11.4286 9.07571
508H 17.9015 11.4286 9.58
509H 17.9015 11.4286 8.57143
510O 17.1429 11.4286 11.9329
511H 17.9015 11.4286 12.4371
512H 17.9015 11.4286 11.4286
513O 17.1429 11.4286 14.79
514H 17.9015 11.4286 15.2943
515H 17.9015 11.4286 14.2857
516O 17.1429 14.2857 6.21857
517H 17.9015 14.2857 6.72285
518H 17.9015 14.2857 5.71429
519O 17.1429 14.2857 9.07571
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521H 17.9015 14.2857 8.57143
522O 17.1429 14.2857 11.9329
523H 17.9015 14.2857 12.4371
524H 17.9015 14.2857 11.4286
525O 17.1429 14.2857 14.79
526H 17.9015 14.2857 14.2857
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