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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 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 7f1b51 was ebc499, checked in by Frederik Heber <heber@…>, 14 years ago

Added InvertMoleculesAction and InvertAtomsAction.

World has two new functions invertAtomSelection() and ..MoleculeSelection().
these actions are needed to get some of the boolean operations working that are possible inside the code but not outside. Concatenated selections are on the command-line always combined as OR and never as AND, via an invertion operation, we may combine these into an effective AND combination.
also added regression tests Selection/Atoms/InvertAtoms and Selection/ Molecules/InvertMolecules.

Property mode set to 100644

File size: 24.7 KB

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[ebc499]	1	1029
	2	Created by molecuilder on Wed Dec 8 00:25:14 2010
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	424	H 6.47289 17.1429 1.00857
	425	H 6.47289 17.1429 0
	426	O 5.71429 17.1429 3.36143
	427	H 6.47289 17.1429 3.86571
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	429	O 5.71429 17.1429 6.21857
	430	H 6.47289 17.1429 6.72285
	431	H 6.47289 17.1429 5.71429
	432	O 5.71429 17.1429 9.07571
	433	H 6.47289 17.1429 9.58
	434	H 6.47289 17.1429 8.57143
	435	O 5.71429 17.1429 11.9329
	436	H 6.47289 17.1429 12.4371
	437	H 6.47289 17.1429 11.4286
	438	O 5.71429 17.1429 14.79
	439	H 6.47289 17.1429 15.2943
	440	H 6.47289 17.1429 14.2857
	441	O 5.71429 17.1429 17.6471
	442	H 6.47289 17.1429 18.1514
	443	H 6.47289 17.1429 17.1429
	444	O 8.57143 0 0.504284
	445	H 9.33003 0 1.00857
	446	H 9.33003 0 0
	447	O 8.57143 0 3.36143
	448	H 9.33003 0 3.86571
	449	H 9.33003 0 2.85714
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	452	H 9.33003 0 5.71429
	453	O 8.57143 0 9.07571
	454	H 9.33003 0 9.58
	455	H 9.33003 0 8.57143
	456	O 8.57143 0 11.9329
	457	H 9.33003 0 12.4371
	458	H 9.33003 0 11.4286
	459	O 8.57143 0 14.79
	460	H 9.33003 0 15.2943
	461	H 9.33003 0 14.2857
	462	O 8.57143 0 17.6471
	463	H 9.33003 0 18.1514
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	465	O 8.57143 2.85714 0.504284
	466	H 9.33003 2.85714 1.00857
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	468	O 8.57143 2.85714 3.36143
	469	H 9.33003 2.85714 3.86571
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	471	O 8.57143 2.85714 6.21857
	472	H 9.33003 2.85714 6.72285
	473	H 9.33003 2.85714 5.71429
	474	O 8.57143 2.85714 9.07571
	475	H 9.33003 2.85714 9.58
	476	H 9.33003 2.85714 8.57143
	477	O 8.57143 2.85714 11.9329
	478	H 9.33003 2.85714 12.4371
	479	H 9.33003 2.85714 11.4286
	480	O 8.57143 2.85714 14.79
	481	H 9.33003 2.85714 15.2943
	482	H 9.33003 2.85714 14.2857
	483	O 8.57143 2.85714 17.6471
	484	H 9.33003 2.85714 18.1514
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	486	O 8.57143 5.71429 0.504284
	487	H 9.33003 5.71429 1.00857
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	489	O 8.57143 5.71429 3.36143
	490	H 9.33003 5.71429 3.86571
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	492	O 8.57143 5.71429 6.21857
	493	H 9.33003 5.71429 6.72285
	494	H 9.33003 5.71429 5.71429
	495	O 8.57143 5.71429 9.07571
	496	H 9.33003 5.71429 9.58
	497	H 9.33003 5.71429 8.57143
	498	O 8.57143 5.71429 11.9329
	499	H 9.33003 5.71429 12.4371
	500	H 9.33003 5.71429 11.4286
	501	O 8.57143 5.71429 14.79
	502	H 9.33003 5.71429 15.2943
	503	H 9.33003 5.71429 14.2857
	504	O 8.57143 5.71429 17.6471
	505	H 9.33003 5.71429 18.1514
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	507	O 8.57143 8.57143 0.504284
	508	H 9.33003 8.57143 1.00857
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	510	O 8.57143 8.57143 3.36143
	511	H 9.33003 8.57143 3.86571
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	513	O 8.57143 8.57143 6.21857
	514	H 9.33003 8.57143 6.72285
	515	H 9.33003 8.57143 5.71429
	516	O 8.57143 8.57143 9.07571
	517	H 9.33003 8.57143 9.58
	518	H 9.33003 8.57143 8.57143
	519	O 8.57143 8.57143 11.9329
	520	H 9.33003 8.57143 12.4371
	521	H 9.33003 8.57143 11.4286
	522	O 8.57143 8.57143 14.79
	523	H 9.33003 8.57143 15.2943
	524	H 9.33003 8.57143 14.2857
	525	O 8.57143 8.57143 17.6471
	526	H 9.33003 8.57143 18.1514
	527	H 9.33003 8.57143 17.1429
	528	O 8.57143 11.4286 0.504284
	529	H 9.33003 11.4286 1.00857
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	531	O 8.57143 11.4286 3.36143
	532	H 9.33003 11.4286 3.86571
	533	H 9.33003 11.4286 2.85714
	534	O 8.57143 11.4286 6.21857
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	536	H 9.33003 11.4286 5.71429
	537	O 8.57143 11.4286 9.07571
	538	H 9.33003 11.4286 9.58
	539	H 9.33003 11.4286 8.57143
	540	O 8.57143 11.4286 11.9329
	541	H 9.33003 11.4286 12.4371
	542	H 9.33003 11.4286 11.4286
	543	O 8.57143 11.4286 14.79
	544	H 9.33003 11.4286 15.2943
	545	H 9.33003 11.4286 14.2857
	546	O 8.57143 11.4286 17.6471
	547	H 9.33003 11.4286 18.1514
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	549	O 8.57143 14.2857 0.504284
	550	H 9.33003 14.2857 1.00857
	551	H 9.33003 14.2857 0
	552	O 8.57143 14.2857 3.36143
	553	H 9.33003 14.2857 3.86571
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	555	O 8.57143 14.2857 6.21857
	556	H 9.33003 14.2857 6.72285
	557	H 9.33003 14.2857 5.71429
	558	O 8.57143 14.2857 9.07571
	559	H 9.33003 14.2857 9.58
	560	H 9.33003 14.2857 8.57143
	561	O 8.57143 14.2857 11.9329
	562	H 9.33003 14.2857 12.4371
	563	H 9.33003 14.2857 11.4286
	564	O 8.57143 14.2857 14.79
	565	H 9.33003 14.2857 15.2943
	566	H 9.33003 14.2857 14.2857
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	573	O 8.57143 17.1429 3.36143
	574	H 9.33003 17.1429 3.86571
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	576	O 8.57143 17.1429 6.21857
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	578	H 9.33003 17.1429 5.71429
	579	O 8.57143 17.1429 9.07571
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	581	H 9.33003 17.1429 8.57143
	582	O 8.57143 17.1429 11.9329
	583	H 9.33003 17.1429 12.4371
	584	H 9.33003 17.1429 11.4286
	585	O 8.57143 17.1429 14.79
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	588	O 8.57143 17.1429 17.6471
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	591	O 11.4286 0 0.504284
	592	H 12.1872 0 1.00857
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	594	O 11.4286 0 3.36143
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	603	O 11.4286 0 11.9329
	604	H 12.1872 0 12.4371
	605	H 12.1872 0 11.4286
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	612	O 11.4286 2.85714 0.504284
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	615	O 11.4286 2.85714 3.36143
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	629	H 12.1872 2.85714 14.2857
	630	O 11.4286 2.85714 17.6471
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	633	O 11.4286 5.71429 0.504284
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	642	O 11.4286 5.71429 9.07571
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	645	O 11.4286 5.71429 11.9329
	646	H 12.1872 5.71429 12.4371
	647	H 12.1872 5.71429 11.4286
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	654	O 11.4286 8.57143 0.504284
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	666	O 11.4286 8.57143 11.9329
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	675	O 11.4286 11.4286 0.504284
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	678	O 11.4286 11.4286 3.36143
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	729	O 11.4286 17.1429 11.9329
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	731	H 12.1872 17.1429 11.4286
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	733	H 12.1872 17.1429 15.2943
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	738	O 14.2857 0 0.504284
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	815	H 15.0443 8.57143 11.4286
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	822	O 14.2857 11.4286 0.504284
	823	H 15.0443 11.4286 1.00857
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	825	O 14.2857 11.4286 3.36143
	826	H 15.0443 11.4286 3.86571
	827	H 15.0443 11.4286 2.85714
	828	O 14.2857 11.4286 6.21857
	829	H 15.0443 11.4286 6.72285
	830	H 15.0443 11.4286 5.71429
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	834	O 14.2857 11.4286 11.9329
	835	H 15.0443 11.4286 12.4371
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	837	O 14.2857 11.4286 14.79
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	839	H 15.0443 11.4286 14.2857
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	843	O 14.2857 14.2857 0.504284
	844	H 15.0443 14.2857 1.00857
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	846	O 14.2857 14.2857 3.36143
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	849	O 14.2857 14.2857 6.21857
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	867	O 14.2857 17.1429 3.36143
	868	H 15.0443 17.1429 3.86571
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	871	H 15.0443 17.1429 6.72285
	872	H 15.0443 17.1429 5.71429
	873	O 14.2857 17.1429 9.07571
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	875	H 15.0443 17.1429 8.57143
	876	O 14.2857 17.1429 11.9329
	877	H 15.0443 17.1429 12.4371
	878	H 15.0443 17.1429 11.4286
	879	O 14.2857 17.1429 14.79
	880	H 15.0443 17.1429 15.2943
	881	H 15.0443 17.1429 14.2857
	882	O 14.2857 17.1429 17.6471
	883	H 15.0443 17.1429 18.1514
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	885	O 17.1429 0 0.504284
	886	H 17.9015 0 1.00857
	887	H 17.9015 0 0
	888	O 17.1429 0 3.36143
	889	H 17.9015 0 3.86571
	890	H 17.9015 0 2.85714
	891	O 17.1429 0 6.21857
	892	H 17.9015 0 6.72285
	893	H 17.9015 0 5.71429
	894	O 17.1429 0 9.07571
	895	H 17.9015 0 9.58
	896	H 17.9015 0 8.57143
	897	O 17.1429 0 11.9329
	898	H 17.9015 0 12.4371
	899	H 17.9015 0 11.4286
	900	O 17.1429 0 14.79
	901	H 17.9015 0 15.2943
	902	H 17.9015 0 14.2857
	903	O 17.1429 0 17.6471
	904	H 17.9015 0 18.1514
	905	H 17.9015 0 17.1429
	906	O 17.1429 2.85714 0.504284
	907	H 17.9015 2.85714 1.00857
	908	H 17.9015 2.85714 0
	909	O 17.1429 2.85714 3.36143
	910	H 17.9015 2.85714 3.86571
	911	H 17.9015 2.85714 2.85714
	912	O 17.1429 2.85714 6.21857
	913	H 17.9015 2.85714 6.72285
	914	H 17.9015 2.85714 5.71429
	915	O 17.1429 2.85714 9.07571
	916	H 17.9015 2.85714 9.58
	917	H 17.9015 2.85714 8.57143
	918	O 17.1429 2.85714 11.9329
	919	H 17.9015 2.85714 12.4371
	920	H 17.9015 2.85714 11.4286
	921	O 17.1429 2.85714 14.79
	922	H 17.9015 2.85714 15.2943
	923	H 17.9015 2.85714 14.2857
	924	O 17.1429 2.85714 17.6471
	925	H 17.9015 2.85714 18.1514
	926	H 17.9015 2.85714 17.1429
	927	O 17.1429 5.71429 0.504284
	928	H 17.9015 5.71429 1.00857
	929	H 17.9015 5.71429 0
	930	O 17.1429 5.71429 3.36143
	931	H 17.9015 5.71429 3.86571
	932	H 17.9015 5.71429 2.85714
	933	O 17.1429 5.71429 6.21857
	934	H 17.9015 5.71429 6.72285
	935	H 17.9015 5.71429 5.71429
	936	O 17.1429 5.71429 9.07571
	937	H 17.9015 5.71429 9.58
	938	H 17.9015 5.71429 8.57143
	939	O 17.1429 5.71429 11.9329
	940	H 17.9015 5.71429 12.4371
	941	H 17.9015 5.71429 11.4286
	942	O 17.1429 5.71429 14.79
	943	H 17.9015 5.71429 15.2943
	944	H 17.9015 5.71429 14.2857
	945	O 17.1429 5.71429 17.6471
	946	H 17.9015 5.71429 18.1514
	947	H 17.9015 5.71429 17.1429
	948	O 17.1429 8.57143 0.504284
	949	H 17.9015 8.57143 1.00857
	950	H 17.9015 8.57143 0
	951	O 17.1429 8.57143 3.36143
	952	H 17.9015 8.57143 3.86571
	953	H 17.9015 8.57143 2.85714
	954	O 17.1429 8.57143 6.21857
	955	H 17.9015 8.57143 6.72285
	956	H 17.9015 8.57143 5.71429
	957	O 17.1429 8.57143 9.07571
	958	H 17.9015 8.57143 9.58
	959	H 17.9015 8.57143 8.57143
	960	O 17.1429 8.57143 11.9329
	961	H 17.9015 8.57143 12.4371
	962	H 17.9015 8.57143 11.4286
	963	O 17.1429 8.57143 14.79
	964	H 17.9015 8.57143 15.2943
	965	H 17.9015 8.57143 14.2857
	966	O 17.1429 8.57143 17.6471
	967	H 17.9015 8.57143 18.1514
	968	H 17.9015 8.57143 17.1429
	969	O 17.1429 11.4286 0.504284
	970	H 17.9015 11.4286 1.00857
	971	H 17.9015 11.4286 0
	972	O 17.1429 11.4286 3.36143
	973	H 17.9015 11.4286 3.86571
	974	H 17.9015 11.4286 2.85714
	975	O 17.1429 11.4286 6.21857
	976	H 17.9015 11.4286 6.72285
	977	H 17.9015 11.4286 5.71429
	978	O 17.1429 11.4286 9.07571
	979	H 17.9015 11.4286 9.58
	980	H 17.9015 11.4286 8.57143
	981	O 17.1429 11.4286 11.9329
	982	H 17.9015 11.4286 12.4371
	983	H 17.9015 11.4286 11.4286
	984	O 17.1429 11.4286 14.79
	985	H 17.9015 11.4286 15.2943
	986	H 17.9015 11.4286 14.2857
	987	O 17.1429 11.4286 17.6471
	988	H 17.9015 11.4286 18.1514
	989	H 17.9015 11.4286 17.1429
	990	O 17.1429 14.2857 0.504284
	991	H 17.9015 14.2857 1.00857
	992	H 17.9015 14.2857 0
	993	O 17.1429 14.2857 3.36143
	994	H 17.9015 14.2857 3.86571
	995	H 17.9015 14.2857 2.85714
	996	O 17.1429 14.2857 6.21857
	997	H 17.9015 14.2857 6.72285
	998	H 17.9015 14.2857 5.71429
	999	O 17.1429 14.2857 9.07571
	1000	H 17.9015 14.2857 9.58
	1001	H 17.9015 14.2857 8.57143
	1002	O 17.1429 14.2857 11.9329
	1003	H 17.9015 14.2857 12.4371
	1004	H 17.9015 14.2857 11.4286
	1005	O 17.1429 14.2857 14.79
	1006	H 17.9015 14.2857 15.2943
	1007	H 17.9015 14.2857 14.2857
	1008	O 17.1429 14.2857 17.6471
	1009	H 17.9015 14.2857 18.1514
	1010	H 17.9015 14.2857 17.1429
	1011	O 17.1429 17.1429 0.504284
	1012	H 17.9015 17.1429 1.00857
	1013	H 17.9015 17.1429 0
	1014	O 17.1429 17.1429 3.36143
	1015	H 17.9015 17.1429 3.86571
	1016	H 17.9015 17.1429 2.85714
	1017	O 17.1429 17.1429 6.21857
	1018	H 17.9015 17.1429 6.72285
	1019	H 17.9015 17.1429 5.71429
	1020	O 17.1429 17.1429 9.07571
	1021	H 17.9015 17.1429 9.58
	1022	H 17.9015 17.1429 8.57143
	1023	O 17.1429 17.1429 11.9329
	1024	H 17.9015 17.1429 12.4371
	1025	H 17.9015 17.1429 11.4286
	1026	O 17.1429 17.1429 14.79
	1027	H 17.9015 17.1429 15.2943
	1028	H 17.9015 17.1429 14.2857
	1029	O 17.1429 17.1429 17.6471
	1030	H 17.9015 17.1429 18.1514
	1031	H 17.9015 17.1429 17.1429

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source: tests/regression/Selection/Atoms/InvertAtoms/pre/box.xyz@ 7f1b51

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