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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 23b0c2 was 23b0c2, checked in by Frederik Heber <heber@…>, 14 years ago

Restructured test*.at files: 3-step-rule.

three-step rule: setup, test, cleanup is now each separated by empty line.
test file name is (most of the time) placed into variable $file.

Property mode set to 100644

File size: 24.7 KB

Rev	Line
[23b0c2]	1	1029
	2	Created by molecuilder on Wed Dec 8 00:25:14 2010
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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
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	441	O 5.71429 17.1429 17.6471
	442	H 6.47289 17.1429 18.1514
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	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
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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
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	461	H 9.33003 0 14.2857
	462	O 8.57143 0 17.6471
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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
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	473	H 9.33003 2.85714 5.71429
	474	O 8.57143 2.85714 9.07571
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	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
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	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
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	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
	512	H 9.33003 8.57143 2.85714
	513	O 8.57143 8.57143 6.21857
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	515	H 9.33003 8.57143 5.71429
	516	O 8.57143 8.57143 9.07571
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	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
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	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
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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
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	557	H 9.33003 14.2857 5.71429
	558	O 8.57143 14.2857 9.07571
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	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
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	573	O 8.57143 17.1429 3.36143
	574	H 9.33003 17.1429 3.86571
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	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
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	591	O 11.4286 0 0.504284
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	594	O 11.4286 0 3.36143
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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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	621	O 11.4286 2.85714 9.07571
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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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	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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	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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	822	O 14.2857 11.4286 0.504284
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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
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	844	H 15.0443 14.2857 1.00857
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	867	O 14.2857 17.1429 3.36143
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	873	O 14.2857 17.1429 9.07571
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	876	O 14.2857 17.1429 11.9329
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	878	H 15.0443 17.1429 11.4286
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	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
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	888	O 17.1429 0 3.36143
	889	H 17.9015 0 3.86571
	890	H 17.9015 0 2.85714
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	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/AllAtoms/post/box.xyz@ 23b0c2

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