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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: 20.2 KB

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2	Created by molecuilder on Fri Dec 10 17:42:57 2010
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442	H 12.1872 5.71429 1.00857
443	H 12.1872 5.71429 0
444	O 11.4286 5.71429 3.36143
445	H 12.1872 5.71429 3.86571
446	H 12.1872 5.71429 2.85714
447	O 11.4286 5.71429 6.21857
448	H 12.1872 5.71429 6.72285
449	H 12.1872 5.71429 5.71429
450	O 11.4286 5.71429 9.07571
451	H 12.1872 5.71429 9.58
452	H 12.1872 5.71429 8.57143
453	O 11.4286 5.71429 11.9329
454	H 12.1872 5.71429 12.4371
455	H 12.1872 5.71429 11.4286
456	O 11.4286 5.71429 14.79
457	H 12.1872 5.71429 15.2943
458	H 12.1872 5.71429 14.2857
459	O 11.4286 5.71429 17.6471
460	H 12.1872 5.71429 18.1514
461	H 12.1872 5.71429 17.1429
462	O 11.4286 8.57143 0.504284
463	H 12.1872 8.57143 1.00857
464	H 12.1872 8.57143 0
465	O 11.4286 8.57143 3.36143
466	H 12.1872 8.57143 3.86571
467	H 12.1872 8.57143 2.85714
468	O 11.4286 8.57143 6.21857
469	H 12.1872 8.57143 6.72285
470	H 12.1872 8.57143 5.71429
471	O 11.4286 8.57143 9.07571
472	H 12.1872 8.57143 9.58
473	H 12.1872 8.57143 8.57143
474	O 11.4286 8.57143 11.9329
475	H 12.1872 8.57143 12.4371
476	H 12.1872 8.57143 11.4286
477	O 11.4286 8.57143 14.79
478	H 12.1872 8.57143 15.2943
479	H 12.1872 8.57143 14.2857
480	O 11.4286 8.57143 17.6471
481	H 12.1872 8.57143 18.1514
482	H 12.1872 8.57143 17.1429
483	O 11.4286 11.4286 0.504284
484	H 12.1872 11.4286 1.00857
485	H 12.1872 11.4286 0
486	O 11.4286 11.4286 3.36143
487	H 12.1872 11.4286 3.86571
488	H 12.1872 11.4286 2.85714
489	O 11.4286 11.4286 6.21857
490	H 12.1872 11.4286 6.72285
491	H 12.1872 11.4286 5.71429
492	O 11.4286 11.4286 9.07571
493	H 12.1872 11.4286 9.58
494	H 12.1872 11.4286 8.57143
495	O 11.4286 11.4286 11.9329
496	H 12.1872 11.4286 12.4371
497	H 12.1872 11.4286 11.4286
498	O 11.4286 11.4286 14.79
499	H 12.1872 11.4286 15.2943
500	H 12.1872 11.4286 14.2857
501	O 11.4286 11.4286 17.6471
502	H 12.1872 11.4286 18.1514
503	H 12.1872 11.4286 17.1429
504	O 11.4286 14.2857 0.504284
505	H 12.1872 14.2857 1.00857
506	H 12.1872 14.2857 0
507	O 11.4286 14.2857 3.36143
508	H 12.1872 14.2857 3.86571
509	H 12.1872 14.2857 2.85714
510	O 11.4286 14.2857 6.21857
511	H 12.1872 14.2857 6.72285
512	H 12.1872 14.2857 5.71429
513	O 11.4286 14.2857 9.07571
514	H 12.1872 14.2857 9.58
515	H 12.1872 14.2857 8.57143
516	O 11.4286 14.2857 11.9329
517	H 12.1872 14.2857 12.4371
518	H 12.1872 14.2857 11.4286
519	O 11.4286 14.2857 14.79
520	H 12.1872 14.2857 15.2943
521	H 12.1872 14.2857 14.2857
522	O 11.4286 14.2857 17.6471
523	H 12.1872 14.2857 18.1514
524	H 12.1872 14.2857 17.1429
525	O 11.4286 17.1429 0.504284
526	H 12.1872 17.1429 1.00857
527	H 12.1872 17.1429 0
528	O 11.4286 17.1429 3.36143
529	H 12.1872 17.1429 3.86571
530	H 12.1872 17.1429 2.85714
531	O 11.4286 17.1429 6.21857
532	H 12.1872 17.1429 6.72285
533	H 12.1872 17.1429 5.71429
534	O 11.4286 17.1429 9.07571
535	H 12.1872 17.1429 9.58
536	H 12.1872 17.1429 8.57143
537	O 11.4286 17.1429 11.9329
538	H 12.1872 17.1429 12.4371
539	H 12.1872 17.1429 11.4286
540	O 11.4286 17.1429 14.79
541	H 12.1872 17.1429 15.2943
542	H 12.1872 17.1429 14.2857
543	O 11.4286 17.1429 17.6471
544	H 12.1872 17.1429 18.1514
545	H 12.1872 17.1429 17.1429
546	O 14.2857 0 0.504284
547	H 15.0443 0 1.00857
548	H 15.0443 0 0
549	O 14.2857 0 3.36143
550	H 15.0443 0 3.86571
551	H 15.0443 0 2.85714
552	O 14.2857 0 6.21857
553	H 15.0443 0 6.72285
554	H 15.0443 0 5.71429
555	O 14.2857 0 9.07571
556	H 15.0443 0 9.58
557	H 15.0443 0 8.57143
558	O 14.2857 0 11.9329
559	H 15.0443 0 12.4371
560	H 15.0443 0 11.4286
561	O 14.2857 0 14.79
562	H 15.0443 0 15.2943
563	H 15.0443 0 14.2857
564	O 14.2857 0 17.6471
565	H 15.0443 0 18.1514
566	H 15.0443 0 17.1429
567	O 14.2857 2.85714 0.504284
568	H 15.0443 2.85714 1.00857
569	H 15.0443 2.85714 0
570	O 14.2857 2.85714 3.36143
571	H 15.0443 2.85714 3.86571
572	H 15.0443 2.85714 2.85714
573	O 14.2857 2.85714 6.21857
574	H 15.0443 2.85714 6.72285
575	H 15.0443 2.85714 5.71429
576	O 14.2857 2.85714 9.07571
577	H 15.0443 2.85714 9.58
578	H 15.0443 2.85714 8.57143
579	O 14.2857 2.85714 11.9329
580	H 15.0443 2.85714 12.4371
581	H 15.0443 2.85714 11.4286
582	O 14.2857 2.85714 14.79
583	H 15.0443 2.85714 15.2943
584	H 15.0443 2.85714 14.2857
585	O 14.2857 2.85714 17.6471
586	H 15.0443 2.85714 18.1514
587	H 15.0443 2.85714 17.1429
588	O 14.2857 5.71429 0.504284
589	H 15.0443 5.71429 1.00857
590	H 15.0443 5.71429 0
591	O 14.2857 5.71429 3.36143
592	H 15.0443 5.71429 3.86571
593	H 15.0443 5.71429 2.85714
594	O 14.2857 5.71429 6.21857
595	H 15.0443 5.71429 6.72285
596	H 15.0443 5.71429 5.71429
597	O 14.2857 5.71429 9.07571
598	H 15.0443 5.71429 9.58
599	H 15.0443 5.71429 8.57143
600	O 14.2857 5.71429 11.9329
601	H 15.0443 5.71429 12.4371
602	H 15.0443 5.71429 11.4286
603	O 14.2857 5.71429 14.79
604	H 15.0443 5.71429 15.2943
605	H 15.0443 5.71429 14.2857
606	O 14.2857 5.71429 17.6471
607	H 15.0443 5.71429 18.1514
608	H 15.0443 5.71429 17.1429
609	O 14.2857 8.57143 0.504284
610	H 15.0443 8.57143 1.00857
611	H 15.0443 8.57143 0
612	O 14.2857 8.57143 3.36143
613	H 15.0443 8.57143 3.86571
614	H 15.0443 8.57143 2.85714
615	O 14.2857 8.57143 6.21857
616	H 15.0443 8.57143 6.72285
617	H 15.0443 8.57143 5.71429
618	O 14.2857 8.57143 9.07571
619	H 15.0443 8.57143 9.58
620	H 15.0443 8.57143 8.57143
621	O 14.2857 8.57143 11.9329
622	H 15.0443 8.57143 12.4371
623	H 15.0443 8.57143 11.4286
624	O 14.2857 8.57143 14.79
625	H 15.0443 8.57143 15.2943
626	H 15.0443 8.57143 14.2857
627	O 14.2857 8.57143 17.6471
628	H 15.0443 8.57143 18.1514
629	H 15.0443 8.57143 17.1429
630	O 14.2857 11.4286 0.504284
631	H 15.0443 11.4286 1.00857
632	H 15.0443 11.4286 0
633	O 14.2857 11.4286 3.36143
634	H 15.0443 11.4286 3.86571
635	H 15.0443 11.4286 2.85714
636	O 14.2857 11.4286 6.21857
637	H 15.0443 11.4286 6.72285
638	H 15.0443 11.4286 5.71429
639	O 14.2857 11.4286 9.07571
640	H 15.0443 11.4286 9.58
641	H 15.0443 11.4286 8.57143
642	O 14.2857 11.4286 11.9329
643	H 15.0443 11.4286 12.4371
644	H 15.0443 11.4286 11.4286
645	O 14.2857 11.4286 14.79
646	H 15.0443 11.4286 15.2943
647	H 15.0443 11.4286 14.2857
648	O 14.2857 11.4286 17.6471
649	H 15.0443 11.4286 18.1514
650	H 15.0443 11.4286 17.1429
651	O 14.2857 14.2857 0.504284
652	H 15.0443 14.2857 1.00857
653	H 15.0443 14.2857 0
654	O 14.2857 14.2857 3.36143
655	H 15.0443 14.2857 3.86571
656	H 15.0443 14.2857 2.85714
657	O 14.2857 14.2857 6.21857
658	H 15.0443 14.2857 6.72285
659	H 15.0443 14.2857 5.71429
660	O 14.2857 14.2857 9.07571
661	H 15.0443 14.2857 9.58
662	H 15.0443 14.2857 8.57143
663	O 14.2857 14.2857 11.9329
664	H 15.0443 14.2857 12.4371
665	H 15.0443 14.2857 11.4286
666	O 14.2857 14.2857 14.79
667	H 15.0443 14.2857 15.2943
668	H 15.0443 14.2857 14.2857
669	O 14.2857 14.2857 17.6471
670	H 15.0443 14.2857 18.1514
671	H 15.0443 14.2857 17.1429
672	O 14.2857 17.1429 0.504284
673	H 15.0443 17.1429 1.00857
674	H 15.0443 17.1429 0
675	O 14.2857 17.1429 3.36143
676	H 15.0443 17.1429 3.86571
677	H 15.0443 17.1429 2.85714
678	O 14.2857 17.1429 6.21857
679	H 15.0443 17.1429 6.72285
680	H 15.0443 17.1429 5.71429
681	O 14.2857 17.1429 9.07571
682	H 15.0443 17.1429 9.58
683	H 15.0443 17.1429 8.57143
684	O 14.2857 17.1429 11.9329
685	H 15.0443 17.1429 12.4371
686	H 15.0443 17.1429 11.4286
687	O 14.2857 17.1429 14.79
688	H 15.0443 17.1429 15.2943
689	H 15.0443 17.1429 14.2857
690	O 14.2857 17.1429 17.6471
691	H 15.0443 17.1429 18.1514
692	H 15.0443 17.1429 17.1429
693	O 17.1429 0 0.504284
694	H 17.9015 0 1.00857
695	H 17.9015 0 0
696	O 17.1429 0 3.36143
697	H 17.9015 0 3.86571
698	H 17.9015 0 2.85714
699	O 17.1429 0 6.21857
700	H 17.9015 0 6.72285
701	H 17.9015 0 5.71429
702	O 17.1429 0 9.07571
703	H 17.9015 0 9.58
704	H 17.9015 0 8.57143
705	O 17.1429 0 11.9329
706	H 17.9015 0 12.4371
707	H 17.9015 0 11.4286
708	O 17.1429 0 14.79
709	H 17.9015 0 15.2943
710	H 17.9015 0 14.2857
711	O 17.1429 0 17.6471
712	H 17.9015 0 18.1514
713	H 17.9015 0 17.1429
714	O 17.1429 2.85714 0.504284
715	H 17.9015 2.85714 1.00857
716	H 17.9015 2.85714 0
717	O 17.1429 2.85714 3.36143
718	H 17.9015 2.85714 3.86571
719	H 17.9015 2.85714 2.85714
720	O 17.1429 2.85714 6.21857
721	H 17.9015 2.85714 6.72285
722	H 17.9015 2.85714 5.71429
723	O 17.1429 2.85714 9.07571
724	H 17.9015 2.85714 9.58
725	H 17.9015 2.85714 8.57143
726	O 17.1429 2.85714 11.9329
727	H 17.9015 2.85714 12.4371
728	H 17.9015 2.85714 11.4286
729	O 17.1429 2.85714 14.79
730	H 17.9015 2.85714 15.2943
731	H 17.9015 2.85714 14.2857
732	O 17.1429 2.85714 17.6471
733	H 17.9015 2.85714 18.1514
734	H 17.9015 2.85714 17.1429
735	O 17.1429 5.71429 0.504284
736	H 17.9015 5.71429 1.00857
737	H 17.9015 5.71429 0
738	O 17.1429 5.71429 3.36143
739	H 17.9015 5.71429 3.86571
740	H 17.9015 5.71429 2.85714
741	O 17.1429 5.71429 6.21857
742	H 17.9015 5.71429 6.72285
743	H 17.9015 5.71429 5.71429
744	O 17.1429 5.71429 9.07571
745	H 17.9015 5.71429 9.58
746	H 17.9015 5.71429 8.57143
747	O 17.1429 5.71429 11.9329
748	H 17.9015 5.71429 12.4371
749	H 17.9015 5.71429 11.4286
750	O 17.1429 5.71429 14.79
751	H 17.9015 5.71429 15.2943
752	H 17.9015 5.71429 14.2857
753	O 17.1429 5.71429 17.6471
754	H 17.9015 5.71429 18.1514
755	H 17.9015 5.71429 17.1429
756	O 17.1429 8.57143 0.504284
757	H 17.9015 8.57143 1.00857
758	H 17.9015 8.57143 0
759	O 17.1429 8.57143 3.36143
760	H 17.9015 8.57143 3.86571
761	H 17.9015 8.57143 2.85714
762	O 17.1429 8.57143 6.21857
763	H 17.9015 8.57143 6.72285
764	H 17.9015 8.57143 5.71429
765	O 17.1429 8.57143 9.07571
766	H 17.9015 8.57143 9.58
767	H 17.9015 8.57143 8.57143
768	O 17.1429 8.57143 11.9329
769	H 17.9015 8.57143 12.4371
770	H 17.9015 8.57143 11.4286
771	O 17.1429 8.57143 14.79
772	H 17.9015 8.57143 15.2943
773	H 17.9015 8.57143 14.2857
774	O 17.1429 8.57143 17.6471
775	H 17.9015 8.57143 18.1514
776	H 17.9015 8.57143 17.1429
777	O 17.1429 11.4286 0.504284
778	H 17.9015 11.4286 1.00857
779	H 17.9015 11.4286 0
780	O 17.1429 11.4286 3.36143
781	H 17.9015 11.4286 3.86571
782	H 17.9015 11.4286 2.85714
783	O 17.1429 11.4286 6.21857
784	H 17.9015 11.4286 6.72285
785	H 17.9015 11.4286 5.71429
786	O 17.1429 11.4286 9.07571
787	H 17.9015 11.4286 9.58
788	H 17.9015 11.4286 8.57143
789	O 17.1429 11.4286 11.9329
790	H 17.9015 11.4286 12.4371
791	H 17.9015 11.4286 11.4286
792	O 17.1429 11.4286 14.79
793	H 17.9015 11.4286 15.2943
794	H 17.9015 11.4286 14.2857
795	O 17.1429 11.4286 17.6471
796	H 17.9015 11.4286 18.1514
797	H 17.9015 11.4286 17.1429
798	O 17.1429 14.2857 0.504284
799	H 17.9015 14.2857 1.00857
800	H 17.9015 14.2857 0
801	O 17.1429 14.2857 3.36143
802	H 17.9015 14.2857 3.86571
803	H 17.9015 14.2857 2.85714
804	O 17.1429 14.2857 6.21857
805	H 17.9015 14.2857 6.72285
806	H 17.9015 14.2857 5.71429
807	O 17.1429 14.2857 9.07571
808	H 17.9015 14.2857 9.58
809	H 17.9015 14.2857 8.57143
810	O 17.1429 14.2857 11.9329
811	H 17.9015 14.2857 12.4371
812	H 17.9015 14.2857 11.4286
813	O 17.1429 14.2857 14.79
814	H 17.9015 14.2857 15.2943
815	H 17.9015 14.2857 14.2857
816	O 17.1429 14.2857 17.6471
817	H 17.9015 14.2857 18.1514
818	H 17.9015 14.2857 17.1429
819	O 17.1429 17.1429 0.504284
820	H 17.9015 17.1429 1.00857
821	H 17.9015 17.1429 0
822	O 17.1429 17.1429 3.36143
823	H 17.9015 17.1429 3.86571
824	H 17.9015 17.1429 2.85714
825	O 17.1429 17.1429 6.21857
826	H 17.9015 17.1429 6.72285
827	H 17.9015 17.1429 5.71429
828	O 17.1429 17.1429 9.07571
829	H 17.9015 17.1429 9.58
830	H 17.9015 17.1429 8.57143
831	O 17.1429 17.1429 11.9329
832	H 17.9015 17.1429 12.4371
833	H 17.9015 17.1429 11.4286
834	O 17.1429 17.1429 14.79
835	H 17.9015 17.1429 15.2943
836	H 17.9015 17.1429 14.2857
837	O 17.1429 17.1429 17.6471
838	H 17.9015 17.1429 18.1514
839	H 17.9015 17.1429 17.1429

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source: tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz@ b9bfa6

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