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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 a08d660 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: 11.5 KB

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466	O 17.1429 8.57143 17.6471
467	H 17.9015 8.57143 18.1514
468	H 17.9015 8.57143 17.1429
469	O 17.1429 11.4286 0.504284
470	H 17.9015 11.4286 1.00857
471	H 17.9015 11.4286 0
472	H 17.9015 11.4286 3.86571
473	H 17.9015 11.4286 2.85714
474	O 17.1429 11.4286 17.6471
475	H 17.9015 11.4286 18.1514
476	H 17.9015 11.4286 17.1429
477	O 17.1429 14.2857 0.504284
478	H 17.9015 14.2857 1.00857
479	H 17.9015 14.2857 0
480	O 17.1429 14.2857 3.36143
481	H 17.9015 14.2857 3.86571
482	H 17.9015 14.2857 2.85714
483	H 17.9015 14.2857 15.2943
484	O 17.1429 14.2857 17.6471
485	H 17.9015 14.2857 18.1514
486	H 17.9015 14.2857 17.1429
487	O 17.1429 17.1429 0.504284
488	H 17.9015 17.1429 1.00857
489	H 17.9015 17.1429 0
490	O 17.1429 17.1429 3.36143
491	H 17.9015 17.1429 3.86571
492	H 17.9015 17.1429 2.85714
493	O 17.1429 17.1429 6.21857
494	H 17.9015 17.1429 6.72285
495	H 17.9015 17.1429 5.71429
496	O 17.1429 17.1429 9.07571
497	H 17.9015 17.1429 9.58
498	H 17.9015 17.1429 8.57143
499	O 17.1429 17.1429 11.9329
500	H 17.9015 17.1429 12.4371
501	H 17.9015 17.1429 11.4286
502	O 17.1429 17.1429 14.79
503	H 17.9015 17.1429 15.2943
504	H 17.9015 17.1429 14.2857
505	O 17.1429 17.1429 17.6471
506	H 17.9015 17.1429 18.1514
507	H 17.9015 17.1429 17.1429

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source: tests/regression/Selection/Atoms/AtomsInsideSphere/post/inversesphere.xyz@ a08d660

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