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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 c77ac8 was c77ac8, checked in by Frederik Heber <heber@…>, 14 years ago

Added regression test for each SelectionAction on molecules.

new subfolder Selection/Molecules.
contains a testsuite-selection-....at per selection present.
extensive and very well checked tests.

Property mode set to 100644

File size: 24.7 KB

Line
1	1029
2	Created by molecuilder for select-molecule-by-id test
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455	H 9.33003 0 8.57143
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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
464	H 9.33003 0 17.1429
465	O 8.57143 2.85714 0.504284
466	H 9.33003 2.85714 1.00857
467	H 9.33003 2.85714 0
468	O 8.57143 2.85714 3.36143
469	H 9.33003 2.85714 3.86571
470	H 9.33003 2.85714 2.85714
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
485	H 9.33003 2.85714 17.1429
486	O 8.57143 5.71429 0.504284
487	H 9.33003 5.71429 1.00857
488	H 9.33003 5.71429 0
489	O 8.57143 5.71429 3.36143
490	H 9.33003 5.71429 3.86571
491	H 9.33003 5.71429 2.85714
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
506	H 9.33003 5.71429 17.1429
507	O 8.57143 8.57143 0.504284
508	H 9.33003 8.57143 1.00857
509	H 9.33003 8.57143 0
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
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
530	H 9.33003 11.4286 0
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
535	H 9.33003 11.4286 6.72285
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
548	H 9.33003 11.4286 17.1429
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
554	H 9.33003 14.2857 2.85714
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
567	O 8.57143 14.2857 17.6471
568	H 9.33003 14.2857 18.1514
569	H 9.33003 14.2857 17.1429
570	O 8.57143 17.1429 0.504284
571	H 9.33003 17.1429 1.00857
572	H 9.33003 17.1429 0
573	O 8.57143 17.1429 3.36143
574	H 9.33003 17.1429 3.86571
575	H 9.33003 17.1429 2.85714
576	O 8.57143 17.1429 6.21857
577	H 9.33003 17.1429 6.72285
578	H 9.33003 17.1429 5.71429
579	O 8.57143 17.1429 9.07571
580	H 9.33003 17.1429 9.58
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
586	H 9.33003 17.1429 15.2943
587	H 9.33003 17.1429 14.2857
588	O 8.57143 17.1429 17.6471
589	H 9.33003 17.1429 18.1514
590	H 9.33003 17.1429 17.1429
591	O 11.4286 0 0.504284
592	H 12.1872 0 1.00857
593	H 12.1872 0 0
594	O 11.4286 0 3.36143
595	H 12.1872 0 3.86571
596	H 12.1872 0 2.85714
597	O 11.4286 0 6.21857
598	H 12.1872 0 6.72285
599	H 12.1872 0 5.71429
600	O 11.4286 0 9.07571
601	H 12.1872 0 9.58
602	H 12.1872 0 8.57143
603	O 11.4286 0 11.9329
604	H 12.1872 0 12.4371
605	H 12.1872 0 11.4286
606	O 11.4286 0 14.79
607	H 12.1872 0 15.2943
608	H 12.1872 0 14.2857
609	O 11.4286 0 17.6471
610	H 12.1872 0 18.1514
611	H 12.1872 0 17.1429
612	O 11.4286 2.85714 0.504284
613	H 12.1872 2.85714 1.00857
614	H 12.1872 2.85714 0
615	O 11.4286 2.85714 3.36143
616	H 12.1872 2.85714 3.86571
617	H 12.1872 2.85714 2.85714
618	O 11.4286 2.85714 6.21857
619	H 12.1872 2.85714 6.72285
620	H 12.1872 2.85714 5.71429
621	O 11.4286 2.85714 9.07571
622	H 12.1872 2.85714 9.58
623	H 12.1872 2.85714 8.57143
624	O 11.4286 2.85714 11.9329
625	H 12.1872 2.85714 12.4371
626	H 12.1872 2.85714 11.4286
627	O 11.4286 2.85714 14.79
628	H 12.1872 2.85714 15.2943
629	H 12.1872 2.85714 14.2857
630	O 11.4286 2.85714 17.6471
631	H 12.1872 2.85714 18.1514
632	H 12.1872 2.85714 17.1429
633	O 11.4286 5.71429 0.504284
634	H 12.1872 5.71429 1.00857
635	H 12.1872 5.71429 0
636	O 11.4286 5.71429 3.36143
637	H 12.1872 5.71429 3.86571
638	H 12.1872 5.71429 2.85714
639	O 11.4286 5.71429 6.21857
640	H 12.1872 5.71429 6.72285
641	H 12.1872 5.71429 5.71429
642	O 11.4286 5.71429 9.07571
643	H 12.1872 5.71429 9.58
644	H 12.1872 5.71429 8.57143
645	O 11.4286 5.71429 11.9329
646	H 12.1872 5.71429 12.4371
647	H 12.1872 5.71429 11.4286
648	O 11.4286 5.71429 14.79
649	H 12.1872 5.71429 15.2943
650	H 12.1872 5.71429 14.2857
651	O 11.4286 5.71429 17.6471
652	H 12.1872 5.71429 18.1514
653	H 12.1872 5.71429 17.1429
654	O 11.4286 8.57143 0.504284
655	H 12.1872 8.57143 1.00857
656	H 12.1872 8.57143 0
657	O 11.4286 8.57143 3.36143
658	H 12.1872 8.57143 3.86571
659	H 12.1872 8.57143 2.85714
660	O 11.4286 8.57143 6.21857
661	H 12.1872 8.57143 6.72285
662	H 12.1872 8.57143 5.71429
663	O 11.4286 8.57143 9.07571
664	H 12.1872 8.57143 9.58
665	H 12.1872 8.57143 8.57143
666	O 11.4286 8.57143 11.9329
667	H 12.1872 8.57143 12.4371
668	H 12.1872 8.57143 11.4286
669	O 11.4286 8.57143 14.79
670	H 12.1872 8.57143 15.2943
671	H 12.1872 8.57143 14.2857
672	O 11.4286 8.57143 17.6471
673	H 12.1872 8.57143 18.1514
674	H 12.1872 8.57143 17.1429
675	O 11.4286 11.4286 0.504284
676	H 12.1872 11.4286 1.00857
677	H 12.1872 11.4286 0
678	O 11.4286 11.4286 3.36143
679	H 12.1872 11.4286 3.86571
680	H 12.1872 11.4286 2.85714
681	O 11.4286 11.4286 6.21857
682	H 12.1872 11.4286 6.72285
683	H 12.1872 11.4286 5.71429
684	O 11.4286 11.4286 9.07571
685	H 12.1872 11.4286 9.58
686	H 12.1872 11.4286 8.57143
687	O 11.4286 11.4286 11.9329
688	H 12.1872 11.4286 12.4371
689	H 12.1872 11.4286 11.4286
690	O 11.4286 11.4286 14.79
691	H 12.1872 11.4286 15.2943
692	H 12.1872 11.4286 14.2857
693	O 11.4286 11.4286 17.6471
694	H 12.1872 11.4286 18.1514
695	H 12.1872 11.4286 17.1429
696	O 11.4286 14.2857 0.504284
697	H 12.1872 14.2857 1.00857
698	H 12.1872 14.2857 0
699	O 11.4286 14.2857 3.36143
700	H 12.1872 14.2857 3.86571
701	H 12.1872 14.2857 2.85714
702	O 11.4286 14.2857 6.21857
703	H 12.1872 14.2857 6.72285
704	H 12.1872 14.2857 5.71429
705	O 11.4286 14.2857 9.07571
706	H 12.1872 14.2857 9.58
707	H 12.1872 14.2857 8.57143
708	O 11.4286 14.2857 11.9329
709	H 12.1872 14.2857 12.4371
710	H 12.1872 14.2857 11.4286
711	O 11.4286 14.2857 14.79
712	H 12.1872 14.2857 15.2943
713	H 12.1872 14.2857 14.2857
714	O 11.4286 14.2857 17.6471
715	H 12.1872 14.2857 18.1514
716	H 12.1872 14.2857 17.1429
717	O 11.4286 17.1429 0.504284
718	H 12.1872 17.1429 1.00857
719	H 12.1872 17.1429 0
720	O 11.4286 17.1429 3.36143
721	H 12.1872 17.1429 3.86571
722	H 12.1872 17.1429 2.85714
723	O 11.4286 17.1429 6.21857
724	H 12.1872 17.1429 6.72285
725	H 12.1872 17.1429 5.71429
726	O 11.4286 17.1429 9.07571
727	H 12.1872 17.1429 9.58
728	H 12.1872 17.1429 8.57143
729	O 11.4286 17.1429 11.9329
730	H 12.1872 17.1429 12.4371
731	H 12.1872 17.1429 11.4286
732	O 11.4286 17.1429 14.79
733	H 12.1872 17.1429 15.2943
734	H 12.1872 17.1429 14.2857
735	O 11.4286 17.1429 17.6471
736	H 12.1872 17.1429 18.1514
737	H 12.1872 17.1429 17.1429
738	O 14.2857 0 0.504284
739	H 15.0443 0 1.00857
740	H 15.0443 0 0
741	O 14.2857 0 3.36143
742	H 15.0443 0 3.86571
743	H 15.0443 0 2.85714
744	O 14.2857 0 6.21857
745	H 15.0443 0 6.72285
746	H 15.0443 0 5.71429
747	O 14.2857 0 9.07571
748	H 15.0443 0 9.58
749	H 15.0443 0 8.57143
750	O 14.2857 0 11.9329
751	H 15.0443 0 12.4371
752	H 15.0443 0 11.4286
753	O 14.2857 0 14.79
754	H 15.0443 0 15.2943
755	H 15.0443 0 14.2857
756	O 14.2857 0 17.6471
757	H 15.0443 0 18.1514
758	H 15.0443 0 17.1429
759	O 14.2857 2.85714 0.504284
760	H 15.0443 2.85714 1.00857
761	H 15.0443 2.85714 0
762	O 14.2857 2.85714 3.36143
763	H 15.0443 2.85714 3.86571
764	H 15.0443 2.85714 2.85714
765	O 14.2857 2.85714 6.21857
766	H 15.0443 2.85714 6.72285
767	H 15.0443 2.85714 5.71429
768	O 14.2857 2.85714 9.07571
769	H 15.0443 2.85714 9.58
770	H 15.0443 2.85714 8.57143
771	O 14.2857 2.85714 11.9329
772	H 15.0443 2.85714 12.4371
773	H 15.0443 2.85714 11.4286
774	O 14.2857 2.85714 14.79
775	H 15.0443 2.85714 15.2943
776	H 15.0443 2.85714 14.2857
777	O 14.2857 2.85714 17.6471
778	H 15.0443 2.85714 18.1514
779	H 15.0443 2.85714 17.1429
780	O 14.2857 5.71429 0.504284
781	H 15.0443 5.71429 1.00857
782	H 15.0443 5.71429 0
783	O 14.2857 5.71429 3.36143
784	H 15.0443 5.71429 3.86571
785	H 15.0443 5.71429 2.85714
786	O 14.2857 5.71429 6.21857
787	H 15.0443 5.71429 6.72285
788	H 15.0443 5.71429 5.71429
789	O 14.2857 5.71429 9.07571
790	H 15.0443 5.71429 9.58
791	H 15.0443 5.71429 8.57143
792	O 14.2857 5.71429 11.9329
793	H 15.0443 5.71429 12.4371
794	H 15.0443 5.71429 11.4286
795	O 14.2857 5.71429 14.79
796	H 15.0443 5.71429 15.2943
797	H 15.0443 5.71429 14.2857
798	O 14.2857 5.71429 17.6471
799	H 15.0443 5.71429 18.1514
800	H 15.0443 5.71429 17.1429
801	O 14.2857 8.57143 0.504284
802	H 15.0443 8.57143 1.00857
803	H 15.0443 8.57143 0
804	O 14.2857 8.57143 3.36143
805	H 15.0443 8.57143 3.86571
806	H 15.0443 8.57143 2.85714
807	O 14.2857 8.57143 6.21857
808	H 15.0443 8.57143 6.72285
809	H 15.0443 8.57143 5.71429
810	O 14.2857 8.57143 9.07571
811	H 15.0443 8.57143 9.58
812	H 15.0443 8.57143 8.57143
813	O 14.2857 8.57143 11.9329
814	H 15.0443 8.57143 12.4371
815	H 15.0443 8.57143 11.4286
816	O 14.2857 8.57143 14.79
817	H 15.0443 8.57143 15.2943
818	H 15.0443 8.57143 14.2857
819	O 14.2857 8.57143 17.6471
820	H 15.0443 8.57143 18.1514
821	H 15.0443 8.57143 17.1429
822	O 14.2857 11.4286 0.504284
823	H 15.0443 11.4286 1.00857
824	H 15.0443 11.4286 0
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
831	O 14.2857 11.4286 9.07571
832	H 15.0443 11.4286 9.58
833	H 15.0443 11.4286 8.57143
834	O 14.2857 11.4286 11.9329
835	H 15.0443 11.4286 12.4371
836	H 15.0443 11.4286 11.4286
837	O 14.2857 11.4286 14.79
838	H 15.0443 11.4286 15.2943
839	H 15.0443 11.4286 14.2857
840	O 14.2857 11.4286 17.6471
841	H 15.0443 11.4286 18.1514
842	H 15.0443 11.4286 17.1429
843	O 14.2857 14.2857 0.504284
844	H 15.0443 14.2857 1.00857
845	H 15.0443 14.2857 0
846	O 14.2857 14.2857 3.36143
847	H 15.0443 14.2857 3.86571
848	H 15.0443 14.2857 2.85714
849	O 14.2857 14.2857 6.21857
850	H 15.0443 14.2857 6.72285
851	H 15.0443 14.2857 5.71429
852	O 14.2857 14.2857 9.07571
853	H 15.0443 14.2857 9.58
854	H 15.0443 14.2857 8.57143
855	O 14.2857 14.2857 11.9329
856	H 15.0443 14.2857 12.4371
857	H 15.0443 14.2857 11.4286
858	O 14.2857 14.2857 14.79
859	H 15.0443 14.2857 15.2943
860	H 15.0443 14.2857 14.2857
861	O 14.2857 14.2857 17.6471
862	H 15.0443 14.2857 18.1514
863	H 15.0443 14.2857 17.1429
864	O 14.2857 17.1429 0.504284
865	H 15.0443 17.1429 1.00857
866	H 15.0443 17.1429 0
867	O 14.2857 17.1429 3.36143
868	H 15.0443 17.1429 3.86571
869	H 15.0443 17.1429 2.85714
870	O 14.2857 17.1429 6.21857
871	H 15.0443 17.1429 6.72285
872	H 15.0443 17.1429 5.71429
873	O 14.2857 17.1429 9.07571
874	H 15.0443 17.1429 9.58
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
884	H 15.0443 17.1429 17.1429
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/Molecules/4/post/box.xyz@ c77ac8

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