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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

Last change on this file since e355762 was b9bfa6, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Selection/Atoms and ../Molecules.

all numbered test cases now have meaningful names.
(Un)Selection/Molecule action renames: by-formula and by-name have plural molecules (they can select multiple ones), by-id is singular.
renamed token of AtomAction/RotateAroundOriginByAngleAction: rotate-origin -> rotate-around-origin.
TESTFIX: Analysis/AngularDipoleCorrelation-Empty due to renaming of molecule_s_-by-formula
TESTFIX: Analysis/SurfaceCorrelation due to renaming of molecule_s_-by_formula

Property mode set to 100644

File size: 13.2 KB

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2	Created by molecuilder for select-atoms-inside-sphere test
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424	O 14.2857 8.57143 11.9329
425	H 15.0443 8.57143 12.4371
426	H 15.0443 8.57143 11.4286
427	O 14.2857 8.57143 14.79
428	H 15.0443 8.57143 15.2943
429	H 15.0443 8.57143 14.2857
430	O 14.2857 8.57143 17.6471
431	H 15.0443 8.57143 18.1514
432	H 15.0443 8.57143 17.1429
433	O 14.2857 11.4286 3.36143
434	H 15.0443 11.4286 3.86571
435	H 15.0443 11.4286 2.85714
436	O 14.2857 11.4286 6.21857
437	H 15.0443 11.4286 6.72285
438	H 15.0443 11.4286 5.71429
439	O 14.2857 11.4286 9.07571
440	H 15.0443 11.4286 9.58
441	H 15.0443 11.4286 8.57143
442	O 14.2857 11.4286 11.9329
443	H 15.0443 11.4286 12.4371
444	H 15.0443 11.4286 11.4286
445	O 14.2857 11.4286 14.79
446	H 15.0443 11.4286 15.2943
447	H 15.0443 11.4286 14.2857
448	O 14.2857 11.4286 17.6471
449	H 15.0443 11.4286 18.1514
450	H 15.0443 11.4286 17.1429
451	O 14.2857 14.2857 3.36143
452	H 15.0443 14.2857 3.86571
453	H 15.0443 14.2857 2.85714
454	O 14.2857 14.2857 6.21857
455	H 15.0443 14.2857 6.72285
456	H 15.0443 14.2857 5.71429
457	O 14.2857 14.2857 9.07571
458	H 15.0443 14.2857 9.58
459	H 15.0443 14.2857 8.57143
460	O 14.2857 14.2857 11.9329
461	H 15.0443 14.2857 12.4371
462	H 15.0443 14.2857 11.4286
463	O 14.2857 14.2857 14.79
464	H 15.0443 14.2857 15.2943
465	H 15.0443 14.2857 14.2857
466	O 14.2857 14.2857 17.6471
467	H 15.0443 14.2857 17.1429
468	O 14.2857 17.1429 6.21857
469	H 15.0443 17.1429 6.72285
470	H 15.0443 17.1429 5.71429
471	O 14.2857 17.1429 9.07571
472	H 15.0443 17.1429 9.58
473	H 15.0443 17.1429 8.57143
474	O 14.2857 17.1429 11.9329
475	H 15.0443 17.1429 12.4371
476	H 15.0443 17.1429 11.4286
477	O 14.2857 17.1429 14.79
478	H 15.0443 17.1429 14.2857
479	O 17.1429 5.71429 6.21857
480	H 17.9015 5.71429 6.72285
481	H 17.9015 5.71429 5.71429
482	O 17.1429 5.71429 9.07571
483	H 17.9015 5.71429 9.58
484	H 17.9015 5.71429 8.57143
485	O 17.1429 5.71429 11.9329
486	H 17.9015 5.71429 12.4371
487	H 17.9015 5.71429 11.4286
488	O 17.1429 5.71429 14.79
489	H 17.9015 5.71429 14.2857
490	O 17.1429 8.57143 3.36143
491	O 17.1429 8.57143 6.21857
492	H 17.9015 8.57143 6.72285
493	H 17.9015 8.57143 5.71429
494	O 17.1429 8.57143 9.07571
495	H 17.9015 8.57143 9.58
496	H 17.9015 8.57143 8.57143
497	O 17.1429 8.57143 11.9329
498	H 17.9015 8.57143 12.4371
499	H 17.9015 8.57143 11.4286
500	O 17.1429 8.57143 14.79
501	H 17.9015 8.57143 15.2943
502	H 17.9015 8.57143 14.2857
503	O 17.1429 11.4286 3.36143
504	O 17.1429 11.4286 6.21857
505	H 17.9015 11.4286 6.72285
506	H 17.9015 11.4286 5.71429
507	O 17.1429 11.4286 9.07571
508	H 17.9015 11.4286 9.58
509	H 17.9015 11.4286 8.57143
510	O 17.1429 11.4286 11.9329
511	H 17.9015 11.4286 12.4371
512	H 17.9015 11.4286 11.4286
513	O 17.1429 11.4286 14.79
514	H 17.9015 11.4286 15.2943
515	H 17.9015 11.4286 14.2857
516	O 17.1429 14.2857 6.21857
517	H 17.9015 14.2857 6.72285
518	H 17.9015 14.2857 5.71429
519	O 17.1429 14.2857 9.07571
520	H 17.9015 14.2857 9.58
521	H 17.9015 14.2857 8.57143
522	O 17.1429 14.2857 11.9329
523	H 17.9015 14.2857 12.4371
524	H 17.9015 14.2857 11.4286
525	O 17.1429 14.2857 14.79
526	H 17.9015 14.2857 14.2857

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source: tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz@ e355762

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