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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 adb51ab 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: 24.6 KB

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1	1028
2	Created by molecuilder for invert-atoms test
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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
463	H 9.33003 0 17.1429
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
469	H 9.33003 2.85714 2.85714
470	O 8.57143 2.85714 6.21857
471	H 9.33003 2.85714 6.72285
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
484	H 9.33003 2.85714 17.1429
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
490	H 9.33003 5.71429 2.85714
491	O 8.57143 5.71429 6.21857
492	H 9.33003 5.71429 6.72285
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
505	H 9.33003 5.71429 17.1429
506	O 8.57143 8.57143 0.504284
507	H 9.33003 8.57143 1.00857
508	H 9.33003 8.57143 0
509	O 8.57143 8.57143 3.36143
510	H 9.33003 8.57143 3.86571
511	H 9.33003 8.57143 2.85714
512	O 8.57143 8.57143 6.21857
513	H 9.33003 8.57143 6.72285
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
532	H 9.33003 11.4286 2.85714
533	O 8.57143 11.4286 6.21857
534	H 9.33003 11.4286 6.72285
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
547	H 9.33003 11.4286 17.1429
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
553	H 9.33003 14.2857 2.85714
554	O 8.57143 14.2857 6.21857
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
564	H 9.33003 14.2857 15.2943
565	H 9.33003 14.2857 14.2857
566	O 8.57143 14.2857 17.6471
567	H 9.33003 14.2857 18.1514
568	H 9.33003 14.2857 17.1429
569	O 8.57143 17.1429 0.504284
570	H 9.33003 17.1429 1.00857
571	H 9.33003 17.1429 0
572	O 8.57143 17.1429 3.36143
573	H 9.33003 17.1429 3.86571
574	H 9.33003 17.1429 2.85714
575	O 8.57143 17.1429 6.21857
576	H 9.33003 17.1429 6.72285
577	H 9.33003 17.1429 5.71429
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
585	H 9.33003 17.1429 15.2943
586	H 9.33003 17.1429 14.2857
587	O 8.57143 17.1429 17.6471
588	H 9.33003 17.1429 18.1514
589	H 9.33003 17.1429 17.1429
590	O 11.4286 0 0.504284
591	H 12.1872 0 1.00857
592	H 12.1872 0 0
593	O 11.4286 0 3.36143
594	H 12.1872 0 3.86571
595	H 12.1872 0 2.85714
596	O 11.4286 0 6.21857
597	H 12.1872 0 6.72285
598	H 12.1872 0 5.71429
599	O 11.4286 0 9.07571
600	H 12.1872 0 9.58
601	H 12.1872 0 8.57143
602	O 11.4286 0 11.9329
603	H 12.1872 0 12.4371
604	H 12.1872 0 11.4286
605	O 11.4286 0 14.79
606	H 12.1872 0 15.2943
607	H 12.1872 0 14.2857
608	O 11.4286 0 17.6471
609	H 12.1872 0 18.1514
610	H 12.1872 0 17.1429
611	O 11.4286 2.85714 0.504284
612	H 12.1872 2.85714 1.00857
613	H 12.1872 2.85714 0
614	O 11.4286 2.85714 3.36143
615	H 12.1872 2.85714 3.86571
616	H 12.1872 2.85714 2.85714
617	O 11.4286 2.85714 6.21857
618	H 12.1872 2.85714 6.72285
619	H 12.1872 2.85714 5.71429
620	O 11.4286 2.85714 9.07571
621	H 12.1872 2.85714 9.58
622	H 12.1872 2.85714 8.57143
623	O 11.4286 2.85714 11.9329
624	H 12.1872 2.85714 12.4371
625	H 12.1872 2.85714 11.4286
626	O 11.4286 2.85714 14.79
627	H 12.1872 2.85714 15.2943
628	H 12.1872 2.85714 14.2857
629	O 11.4286 2.85714 17.6471
630	H 12.1872 2.85714 18.1514
631	H 12.1872 2.85714 17.1429
632	O 11.4286 5.71429 0.504284
633	H 12.1872 5.71429 1.00857
634	H 12.1872 5.71429 0
635	O 11.4286 5.71429 3.36143
636	H 12.1872 5.71429 3.86571
637	H 12.1872 5.71429 2.85714
638	O 11.4286 5.71429 6.21857
639	H 12.1872 5.71429 6.72285
640	H 12.1872 5.71429 5.71429
641	O 11.4286 5.71429 9.07571
642	H 12.1872 5.71429 9.58
643	H 12.1872 5.71429 8.57143
644	O 11.4286 5.71429 11.9329
645	H 12.1872 5.71429 12.4371
646	H 12.1872 5.71429 11.4286
647	O 11.4286 5.71429 14.79
648	H 12.1872 5.71429 15.2943
649	H 12.1872 5.71429 14.2857
650	O 11.4286 5.71429 17.6471
651	H 12.1872 5.71429 18.1514
652	H 12.1872 5.71429 17.1429
653	O 11.4286 8.57143 0.504284
654	H 12.1872 8.57143 1.00857
655	H 12.1872 8.57143 0
656	O 11.4286 8.57143 3.36143
657	H 12.1872 8.57143 3.86571
658	H 12.1872 8.57143 2.85714
659	O 11.4286 8.57143 6.21857
660	H 12.1872 8.57143 6.72285
661	H 12.1872 8.57143 5.71429
662	O 11.4286 8.57143 9.07571
663	H 12.1872 8.57143 9.58
664	H 12.1872 8.57143 8.57143
665	O 11.4286 8.57143 11.9329
666	H 12.1872 8.57143 12.4371
667	H 12.1872 8.57143 11.4286
668	O 11.4286 8.57143 14.79
669	H 12.1872 8.57143 15.2943
670	H 12.1872 8.57143 14.2857
671	O 11.4286 8.57143 17.6471
672	H 12.1872 8.57143 18.1514
673	H 12.1872 8.57143 17.1429
674	O 11.4286 11.4286 0.504284
675	H 12.1872 11.4286 1.00857
676	H 12.1872 11.4286 0
677	O 11.4286 11.4286 3.36143
678	H 12.1872 11.4286 3.86571
679	H 12.1872 11.4286 2.85714
680	O 11.4286 11.4286 6.21857
681	H 12.1872 11.4286 6.72285
682	H 12.1872 11.4286 5.71429
683	O 11.4286 11.4286 9.07571
684	H 12.1872 11.4286 9.58
685	H 12.1872 11.4286 8.57143
686	O 11.4286 11.4286 11.9329
687	H 12.1872 11.4286 12.4371
688	H 12.1872 11.4286 11.4286
689	O 11.4286 11.4286 14.79
690	H 12.1872 11.4286 15.2943
691	H 12.1872 11.4286 14.2857
692	O 11.4286 11.4286 17.6471
693	H 12.1872 11.4286 18.1514
694	H 12.1872 11.4286 17.1429
695	O 11.4286 14.2857 0.504284
696	H 12.1872 14.2857 1.00857
697	H 12.1872 14.2857 0
698	O 11.4286 14.2857 3.36143
699	H 12.1872 14.2857 3.86571
700	H 12.1872 14.2857 2.85714
701	O 11.4286 14.2857 6.21857
702	H 12.1872 14.2857 6.72285
703	H 12.1872 14.2857 5.71429
704	O 11.4286 14.2857 9.07571
705	H 12.1872 14.2857 9.58
706	H 12.1872 14.2857 8.57143
707	O 11.4286 14.2857 11.9329
708	H 12.1872 14.2857 12.4371
709	H 12.1872 14.2857 11.4286
710	O 11.4286 14.2857 14.79
711	H 12.1872 14.2857 15.2943
712	H 12.1872 14.2857 14.2857
713	O 11.4286 14.2857 17.6471
714	H 12.1872 14.2857 18.1514
715	H 12.1872 14.2857 17.1429
716	O 11.4286 17.1429 0.504284
717	H 12.1872 17.1429 1.00857
718	H 12.1872 17.1429 0
719	O 11.4286 17.1429 3.36143
720	H 12.1872 17.1429 3.86571
721	H 12.1872 17.1429 2.85714
722	O 11.4286 17.1429 6.21857
723	H 12.1872 17.1429 6.72285
724	H 12.1872 17.1429 5.71429
725	O 11.4286 17.1429 9.07571
726	H 12.1872 17.1429 9.58
727	H 12.1872 17.1429 8.57143
728	O 11.4286 17.1429 11.9329
729	H 12.1872 17.1429 12.4371
730	H 12.1872 17.1429 11.4286
731	O 11.4286 17.1429 14.79
732	H 12.1872 17.1429 15.2943
733	H 12.1872 17.1429 14.2857
734	O 11.4286 17.1429 17.6471
735	H 12.1872 17.1429 18.1514
736	H 12.1872 17.1429 17.1429
737	O 14.2857 0 0.504284
738	H 15.0443 0 1.00857
739	H 15.0443 0 0
740	O 14.2857 0 3.36143
741	H 15.0443 0 3.86571
742	H 15.0443 0 2.85714
743	O 14.2857 0 6.21857
744	H 15.0443 0 6.72285
745	H 15.0443 0 5.71429
746	O 14.2857 0 9.07571
747	H 15.0443 0 9.58
748	H 15.0443 0 8.57143
749	O 14.2857 0 11.9329
750	H 15.0443 0 12.4371
751	H 15.0443 0 11.4286
752	O 14.2857 0 14.79
753	H 15.0443 0 15.2943
754	H 15.0443 0 14.2857
755	O 14.2857 0 17.6471
756	H 15.0443 0 18.1514
757	H 15.0443 0 17.1429
758	O 14.2857 2.85714 0.504284
759	H 15.0443 2.85714 1.00857
760	H 15.0443 2.85714 0
761	O 14.2857 2.85714 3.36143
762	H 15.0443 2.85714 3.86571
763	H 15.0443 2.85714 2.85714
764	O 14.2857 2.85714 6.21857
765	H 15.0443 2.85714 6.72285
766	H 15.0443 2.85714 5.71429
767	O 14.2857 2.85714 9.07571
768	H 15.0443 2.85714 9.58
769	H 15.0443 2.85714 8.57143
770	O 14.2857 2.85714 11.9329
771	H 15.0443 2.85714 12.4371
772	H 15.0443 2.85714 11.4286
773	O 14.2857 2.85714 14.79
774	H 15.0443 2.85714 15.2943
775	H 15.0443 2.85714 14.2857
776	O 14.2857 2.85714 17.6471
777	H 15.0443 2.85714 18.1514
778	H 15.0443 2.85714 17.1429
779	O 14.2857 5.71429 0.504284
780	H 15.0443 5.71429 1.00857
781	H 15.0443 5.71429 0
782	O 14.2857 5.71429 3.36143
783	H 15.0443 5.71429 3.86571
784	H 15.0443 5.71429 2.85714
785	O 14.2857 5.71429 6.21857
786	H 15.0443 5.71429 6.72285
787	H 15.0443 5.71429 5.71429
788	O 14.2857 5.71429 9.07571
789	H 15.0443 5.71429 9.58
790	H 15.0443 5.71429 8.57143
791	O 14.2857 5.71429 11.9329
792	H 15.0443 5.71429 12.4371
793	H 15.0443 5.71429 11.4286
794	O 14.2857 5.71429 14.79
795	H 15.0443 5.71429 15.2943
796	H 15.0443 5.71429 14.2857
797	O 14.2857 5.71429 17.6471
798	H 15.0443 5.71429 18.1514
799	H 15.0443 5.71429 17.1429
800	O 14.2857 8.57143 0.504284
801	H 15.0443 8.57143 1.00857
802	H 15.0443 8.57143 0
803	O 14.2857 8.57143 3.36143
804	H 15.0443 8.57143 3.86571
805	H 15.0443 8.57143 2.85714
806	O 14.2857 8.57143 6.21857
807	H 15.0443 8.57143 6.72285
808	H 15.0443 8.57143 5.71429
809	O 14.2857 8.57143 9.07571
810	H 15.0443 8.57143 9.58
811	H 15.0443 8.57143 8.57143
812	O 14.2857 8.57143 11.9329
813	H 15.0443 8.57143 12.4371
814	H 15.0443 8.57143 11.4286
815	O 14.2857 8.57143 14.79
816	H 15.0443 8.57143 15.2943
817	H 15.0443 8.57143 14.2857
818	O 14.2857 8.57143 17.6471
819	H 15.0443 8.57143 18.1514
820	H 15.0443 8.57143 17.1429
821	O 14.2857 11.4286 0.504284
822	H 15.0443 11.4286 1.00857
823	H 15.0443 11.4286 0
824	O 14.2857 11.4286 3.36143
825	H 15.0443 11.4286 3.86571
826	H 15.0443 11.4286 2.85714
827	O 14.2857 11.4286 6.21857
828	H 15.0443 11.4286 6.72285
829	H 15.0443 11.4286 5.71429
830	O 14.2857 11.4286 9.07571
831	H 15.0443 11.4286 9.58
832	H 15.0443 11.4286 8.57143
833	O 14.2857 11.4286 11.9329
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
838	H 15.0443 11.4286 14.2857
839	O 14.2857 11.4286 17.6471
840	H 15.0443 11.4286 18.1514
841	H 15.0443 11.4286 17.1429
842	O 14.2857 14.2857 0.504284
843	H 15.0443 14.2857 1.00857
844	H 15.0443 14.2857 0
845	O 14.2857 14.2857 3.36143
846	H 15.0443 14.2857 3.86571
847	H 15.0443 14.2857 2.85714
848	O 14.2857 14.2857 6.21857
849	H 15.0443 14.2857 6.72285
850	H 15.0443 14.2857 5.71429
851	O 14.2857 14.2857 9.07571
852	H 15.0443 14.2857 9.58
853	H 15.0443 14.2857 8.57143
854	O 14.2857 14.2857 11.9329
855	H 15.0443 14.2857 12.4371
856	H 15.0443 14.2857 11.4286
857	O 14.2857 14.2857 14.79
858	H 15.0443 14.2857 15.2943
859	H 15.0443 14.2857 14.2857
860	O 14.2857 14.2857 17.6471
861	H 15.0443 14.2857 18.1514
862	H 15.0443 14.2857 17.1429
863	O 14.2857 17.1429 0.504284
864	H 15.0443 17.1429 1.00857
865	H 15.0443 17.1429 0
866	O 14.2857 17.1429 3.36143
867	H 15.0443 17.1429 3.86571
868	H 15.0443 17.1429 2.85714
869	O 14.2857 17.1429 6.21857
870	H 15.0443 17.1429 6.72285
871	H 15.0443 17.1429 5.71429
872	O 14.2857 17.1429 9.07571
873	H 15.0443 17.1429 9.58
874	H 15.0443 17.1429 8.57143
875	O 14.2857 17.1429 11.9329
876	H 15.0443 17.1429 12.4371
877	H 15.0443 17.1429 11.4286
878	O 14.2857 17.1429 14.79
879	H 15.0443 17.1429 15.2943
880	H 15.0443 17.1429 14.2857
881	O 14.2857 17.1429 17.6471
882	H 15.0443 17.1429 18.1514
883	H 15.0443 17.1429 17.1429
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/InvertAtoms/post/id0_missing.xyz@ adb51ab

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