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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 b9bfa6 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: 24.6 KB

Rev	Line
[512f85]	1	1028
	2	Created by molecuilder for unselect-all-atoms test
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	423	H 6.47289 17.1429 1.00857
	424	H 6.47289 17.1429 0
	425	O 5.71429 17.1429 3.36143
	426	H 6.47289 17.1429 3.86571
	427	H 6.47289 17.1429 2.85714
	428	O 5.71429 17.1429 6.21857
	429	H 6.47289 17.1429 6.72285
	430	H 6.47289 17.1429 5.71429
	431	O 5.71429 17.1429 9.07571
	432	H 6.47289 17.1429 9.58
	433	H 6.47289 17.1429 8.57143
	434	O 5.71429 17.1429 11.9329
	435	H 6.47289 17.1429 12.4371
	436	H 6.47289 17.1429 11.4286
	437	O 5.71429 17.1429 14.79
	438	H 6.47289 17.1429 15.2943
	439	H 6.47289 17.1429 14.2857
	440	O 5.71429 17.1429 17.6471
	441	H 6.47289 17.1429 18.1514
	442	H 6.47289 17.1429 17.1429
	443	O 8.57143 0 0.504284
	444	H 9.33003 0 1.00857
	445	H 9.33003 0 0
	446	O 8.57143 0 3.36143
	447	H 9.33003 0 3.86571
	448	H 9.33003 0 2.85714
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	451	H 9.33003 0 5.71429
	452	O 8.57143 0 9.07571
	453	H 9.33003 0 9.58
	454	H 9.33003 0 8.57143
	455	O 8.57143 0 11.9329
	456	H 9.33003 0 12.4371
	457	H 9.33003 0 11.4286
	458	O 8.57143 0 14.79
	459	H 9.33003 0 15.2943
	460	H 9.33003 0 14.2857
	461	O 8.57143 0 17.6471
	462	H 9.33003 0 18.1514
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	464	O 8.57143 2.85714 0.504284
	465	H 9.33003 2.85714 1.00857
	466	H 9.33003 2.85714 0
	467	O 8.57143 2.85714 3.36143
	468	H 9.33003 2.85714 3.86571
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	470	O 8.57143 2.85714 6.21857
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	472	H 9.33003 2.85714 5.71429
	473	O 8.57143 2.85714 9.07571
	474	H 9.33003 2.85714 9.58
	475	H 9.33003 2.85714 8.57143
	476	O 8.57143 2.85714 11.9329
	477	H 9.33003 2.85714 12.4371
	478	H 9.33003 2.85714 11.4286
	479	O 8.57143 2.85714 14.79
	480	H 9.33003 2.85714 15.2943
	481	H 9.33003 2.85714 14.2857
	482	O 8.57143 2.85714 17.6471
	483	H 9.33003 2.85714 18.1514
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	485	O 8.57143 5.71429 0.504284
	486	H 9.33003 5.71429 1.00857
	487	H 9.33003 5.71429 0
	488	O 8.57143 5.71429 3.36143
	489	H 9.33003 5.71429 3.86571
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	491	O 8.57143 5.71429 6.21857
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	493	H 9.33003 5.71429 5.71429
	494	O 8.57143 5.71429 9.07571
	495	H 9.33003 5.71429 9.58
	496	H 9.33003 5.71429 8.57143
	497	O 8.57143 5.71429 11.9329
	498	H 9.33003 5.71429 12.4371
	499	H 9.33003 5.71429 11.4286
	500	O 8.57143 5.71429 14.79
	501	H 9.33003 5.71429 15.2943
	502	H 9.33003 5.71429 14.2857
	503	O 8.57143 5.71429 17.6471
	504	H 9.33003 5.71429 18.1514
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	506	O 8.57143 8.57143 0.504284
	507	H 9.33003 8.57143 1.00857
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	509	O 8.57143 8.57143 3.36143
	510	H 9.33003 8.57143 3.86571
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	514	H 9.33003 8.57143 5.71429
	515	O 8.57143 8.57143 9.07571
	516	H 9.33003 8.57143 9.58
	517	H 9.33003 8.57143 8.57143
	518	O 8.57143 8.57143 11.9329
	519	H 9.33003 8.57143 12.4371
	520	H 9.33003 8.57143 11.4286
	521	O 8.57143 8.57143 14.79
	522	H 9.33003 8.57143 15.2943
	523	H 9.33003 8.57143 14.2857
	524	O 8.57143 8.57143 17.6471
	525	H 9.33003 8.57143 18.1514
	526	H 9.33003 8.57143 17.1429
	527	O 8.57143 11.4286 0.504284
	528	H 9.33003 11.4286 1.00857
	529	H 9.33003 11.4286 0
	530	O 8.57143 11.4286 3.36143
	531	H 9.33003 11.4286 3.86571
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	533	O 8.57143 11.4286 6.21857
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	535	H 9.33003 11.4286 5.71429
	536	O 8.57143 11.4286 9.07571
	537	H 9.33003 11.4286 9.58
	538	H 9.33003 11.4286 8.57143
	539	O 8.57143 11.4286 11.9329
	540	H 9.33003 11.4286 12.4371
	541	H 9.33003 11.4286 11.4286
	542	O 8.57143 11.4286 14.79
	543	H 9.33003 11.4286 15.2943
	544	H 9.33003 11.4286 14.2857
	545	O 8.57143 11.4286 17.6471
	546	H 9.33003 11.4286 18.1514
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	548	O 8.57143 14.2857 0.504284
	549	H 9.33003 14.2857 1.00857
	550	H 9.33003 14.2857 0
	551	O 8.57143 14.2857 3.36143
	552	H 9.33003 14.2857 3.86571
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	555	H 9.33003 14.2857 6.72285
	556	H 9.33003 14.2857 5.71429
	557	O 8.57143 14.2857 9.07571
	558	H 9.33003 14.2857 9.58
	559	H 9.33003 14.2857 8.57143
	560	O 8.57143 14.2857 11.9329
	561	H 9.33003 14.2857 12.4371
	562	H 9.33003 14.2857 11.4286
	563	O 8.57143 14.2857 14.79
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	566	O 8.57143 14.2857 17.6471
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	569	O 8.57143 17.1429 0.504284
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	572	O 8.57143 17.1429 3.36143
	573	H 9.33003 17.1429 3.86571
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	578	O 8.57143 17.1429 9.07571
	579	H 9.33003 17.1429 9.58
	580	H 9.33003 17.1429 8.57143
	581	O 8.57143 17.1429 11.9329
	582	H 9.33003 17.1429 12.4371
	583	H 9.33003 17.1429 11.4286
	584	O 8.57143 17.1429 14.79
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	587	O 8.57143 17.1429 17.6471
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	590	O 11.4286 0 0.504284
	591	H 12.1872 0 1.00857
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	611	O 11.4286 2.85714 0.504284
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	614	O 11.4286 2.85714 3.36143
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	623	O 11.4286 2.85714 11.9329
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	625	H 12.1872 2.85714 11.4286
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	629	O 11.4286 2.85714 17.6471
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	632	O 11.4286 5.71429 0.504284
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	641	O 11.4286 5.71429 9.07571
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	644	O 11.4286 5.71429 11.9329
	645	H 12.1872 5.71429 12.4371
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	653	O 11.4286 8.57143 0.504284
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	664	H 12.1872 8.57143 8.57143
	665	O 11.4286 8.57143 11.9329
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	669	H 12.1872 8.57143 15.2943
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	674	O 11.4286 11.4286 0.504284
	675	H 12.1872 11.4286 1.00857
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	677	O 11.4286 11.4286 3.36143
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	687	H 12.1872 11.4286 12.4371
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	719	O 11.4286 17.1429 3.36143
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	728	O 11.4286 17.1429 11.9329
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	731	O 11.4286 17.1429 14.79
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	733	H 12.1872 17.1429 14.2857
	734	O 11.4286 17.1429 17.6471
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	737	O 14.2857 0 0.504284
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	821	O 14.2857 11.4286 0.504284
	822	H 15.0443 11.4286 1.00857
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	824	O 14.2857 11.4286 3.36143
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	827	O 14.2857 11.4286 6.21857
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	830	O 14.2857 11.4286 9.07571
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	834	H 15.0443 11.4286 12.4371
	835	H 15.0443 11.4286 11.4286
	836	O 14.2857 11.4286 14.79
	837	H 15.0443 11.4286 15.2943
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	839	O 14.2857 11.4286 17.6471
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	842	O 14.2857 14.2857 0.504284
	843	H 15.0443 14.2857 1.00857
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	845	O 14.2857 14.2857 3.36143
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	854	O 14.2857 14.2857 11.9329
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	866	O 14.2857 17.1429 3.36143
	867	H 15.0443 17.1429 3.86571
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	869	O 14.2857 17.1429 6.21857
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	871	H 15.0443 17.1429 5.71429
	872	O 14.2857 17.1429 9.07571
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	874	H 15.0443 17.1429 8.57143
	875	O 14.2857 17.1429 11.9329
	876	H 15.0443 17.1429 12.4371
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	878	O 14.2857 17.1429 14.79
	879	H 15.0443 17.1429 15.2943
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	881	O 14.2857 17.1429 17.6471
	882	H 15.0443 17.1429 18.1514
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	884	O 17.1429 0 0.504284
	885	H 17.9015 0 1.00857
	886	H 17.9015 0 0
	887	O 17.1429 0 3.36143
	888	H 17.9015 0 3.86571
	889	H 17.9015 0 2.85714
	890	O 17.1429 0 6.21857
	891	H 17.9015 0 6.72285
	892	H 17.9015 0 5.71429
	893	O 17.1429 0 9.07571
	894	H 17.9015 0 9.58
	895	H 17.9015 0 8.57143
	896	O 17.1429 0 11.9329
	897	H 17.9015 0 12.4371
	898	H 17.9015 0 11.4286
	899	O 17.1429 0 14.79
	900	H 17.9015 0 15.2943
	901	H 17.9015 0 14.2857
	902	O 17.1429 0 17.6471
	903	H 17.9015 0 18.1514
	904	H 17.9015 0 17.1429
	905	O 17.1429 2.85714 0.504284
	906	H 17.9015 2.85714 1.00857
	907	H 17.9015 2.85714 0
	908	O 17.1429 2.85714 3.36143
	909	H 17.9015 2.85714 3.86571
	910	H 17.9015 2.85714 2.85714
	911	O 17.1429 2.85714 6.21857
	912	H 17.9015 2.85714 6.72285
	913	H 17.9015 2.85714 5.71429
	914	O 17.1429 2.85714 9.07571
	915	H 17.9015 2.85714 9.58
	916	H 17.9015 2.85714 8.57143
	917	O 17.1429 2.85714 11.9329
	918	H 17.9015 2.85714 12.4371
	919	H 17.9015 2.85714 11.4286
	920	O 17.1429 2.85714 14.79
	921	H 17.9015 2.85714 15.2943
	922	H 17.9015 2.85714 14.2857
	923	O 17.1429 2.85714 17.6471
	924	H 17.9015 2.85714 18.1514
	925	H 17.9015 2.85714 17.1429
	926	O 17.1429 5.71429 0.504284
	927	H 17.9015 5.71429 1.00857
	928	H 17.9015 5.71429 0
	929	O 17.1429 5.71429 3.36143
	930	H 17.9015 5.71429 3.86571
	931	H 17.9015 5.71429 2.85714
	932	O 17.1429 5.71429 6.21857
	933	H 17.9015 5.71429 6.72285
	934	H 17.9015 5.71429 5.71429
	935	O 17.1429 5.71429 9.07571
	936	H 17.9015 5.71429 9.58
	937	H 17.9015 5.71429 8.57143
	938	O 17.1429 5.71429 11.9329
	939	H 17.9015 5.71429 12.4371
	940	H 17.9015 5.71429 11.4286
	941	O 17.1429 5.71429 14.79
	942	H 17.9015 5.71429 15.2943
	943	H 17.9015 5.71429 14.2857
	944	O 17.1429 5.71429 17.6471
	945	H 17.9015 5.71429 18.1514
	946	H 17.9015 5.71429 17.1429
	947	O 17.1429 8.57143 0.504284
	948	H 17.9015 8.57143 1.00857
	949	H 17.9015 8.57143 0
	950	O 17.1429 8.57143 3.36143
	951	H 17.9015 8.57143 3.86571
	952	H 17.9015 8.57143 2.85714
	953	O 17.1429 8.57143 6.21857
	954	H 17.9015 8.57143 6.72285
	955	H 17.9015 8.57143 5.71429
	956	O 17.1429 8.57143 9.07571
	957	H 17.9015 8.57143 9.58
	958	H 17.9015 8.57143 8.57143
	959	O 17.1429 8.57143 11.9329
	960	H 17.9015 8.57143 12.4371
	961	H 17.9015 8.57143 11.4286
	962	O 17.1429 8.57143 14.79
	963	H 17.9015 8.57143 15.2943
	964	H 17.9015 8.57143 14.2857
	965	O 17.1429 8.57143 17.6471
	966	H 17.9015 8.57143 18.1514
	967	H 17.9015 8.57143 17.1429
	968	O 17.1429 11.4286 0.504284
	969	H 17.9015 11.4286 1.00857
	970	H 17.9015 11.4286 0
	971	O 17.1429 11.4286 3.36143
	972	H 17.9015 11.4286 3.86571
	973	H 17.9015 11.4286 2.85714
	974	O 17.1429 11.4286 6.21857
	975	H 17.9015 11.4286 6.72285
	976	H 17.9015 11.4286 5.71429
	977	O 17.1429 11.4286 9.07571
	978	H 17.9015 11.4286 9.58
	979	H 17.9015 11.4286 8.57143
	980	O 17.1429 11.4286 11.9329
	981	H 17.9015 11.4286 12.4371
	982	H 17.9015 11.4286 11.4286
	983	O 17.1429 11.4286 14.79
	984	H 17.9015 11.4286 15.2943
	985	H 17.9015 11.4286 14.2857
	986	O 17.1429 11.4286 17.6471
	987	H 17.9015 11.4286 18.1514
	988	H 17.9015 11.4286 17.1429
	989	O 17.1429 14.2857 0.504284
	990	H 17.9015 14.2857 1.00857
	991	H 17.9015 14.2857 0
	992	O 17.1429 14.2857 3.36143
	993	H 17.9015 14.2857 3.86571
	994	H 17.9015 14.2857 2.85714
	995	O 17.1429 14.2857 6.21857
	996	H 17.9015 14.2857 6.72285
	997	H 17.9015 14.2857 5.71429
	998	O 17.1429 14.2857 9.07571
	999	H 17.9015 14.2857 9.58
	1000	H 17.9015 14.2857 8.57143
	1001	O 17.1429 14.2857 11.9329
	1002	H 17.9015 14.2857 12.4371
	1003	H 17.9015 14.2857 11.4286
	1004	O 17.1429 14.2857 14.79
	1005	H 17.9015 14.2857 15.2943
	1006	H 17.9015 14.2857 14.2857
	1007	O 17.1429 14.2857 17.6471
	1008	H 17.9015 14.2857 18.1514
	1009	H 17.9015 14.2857 17.1429
	1010	O 17.1429 17.1429 0.504284
	1011	H 17.9015 17.1429 1.00857
	1012	H 17.9015 17.1429 0
	1013	O 17.1429 17.1429 3.36143
	1014	H 17.9015 17.1429 3.86571
	1015	H 17.9015 17.1429 2.85714
	1016	O 17.1429 17.1429 6.21857
	1017	H 17.9015 17.1429 6.72285
	1018	H 17.9015 17.1429 5.71429
	1019	O 17.1429 17.1429 9.07571
	1020	H 17.9015 17.1429 9.58
	1021	H 17.9015 17.1429 8.57143
	1022	O 17.1429 17.1429 11.9329
	1023	H 17.9015 17.1429 12.4371
	1024	H 17.9015 17.1429 11.4286
	1025	O 17.1429 17.1429 14.79
	1026	H 17.9015 17.1429 15.2943
	1027	H 17.9015 17.1429 14.2857
	1028	O 17.1429 17.1429 17.6471
	1029	H 17.9015 17.1429 18.1514
	1030	H 17.9015 17.1429 17.1429

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source: tests/regression/Selection/Atoms/AllAtoms/post/id0_missing.xyz@ b9bfa6

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