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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 63839f was 9df680, checked in by Frederik Heber <heber@…>, 15 years ago

FIX: FillVoidWithMolecule() now centers filler molecule at its center of gravity.

this is the only sensible option if we later rotate the molecule.
atom::clone() reduced a lot, as copy constructors contains it all.
FillVoidWithMolecule() - filler is now selected to reside entirely within the domain. Otherwise, we seg'fault on save on exit, as one of the father atoms for all copied atoms is missing and hence, we cannot look at its additional...Data for various parsers.
new function molecule::removeAtomsInMolecule() which destroys all the molecule's atoms.

TESTFIXES:

Filling/3: filled water box has changed due to different center of water molecules.

Property mode set to 100644

File size: 22.3 KB

Line
1	930
2	Created by molecuilder on Mon Jan 10 23:11:40 2011
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439	H 9.24514 8.57143 3.36143
440	H 9.24514 8.57143 2.35286
441	O 8.48654 8.57143 5.71429
442	H 9.24514 8.57143 6.21857
443	H 9.24514 8.57143 5.21
444	O 8.48654 8.57143 8.57143
445	H 9.24514 8.57143 9.07571
446	H 9.24514 8.57143 8.06714
447	O 8.48654 8.57143 11.4286
448	H 9.24514 8.57143 11.9329
449	H 9.24514 8.57143 10.9243
450	O 8.48654 8.57143 14.2857
451	H 9.24514 8.57143 14.79
452	H 9.24514 8.57143 13.7814
453	O 8.48654 8.57143 17.1429
454	H 9.24514 8.57143 17.6471
455	H 9.24514 8.57143 16.6386
456	O 8.48654 11.4286 0
457	H 9.24514 11.4286 0.504284
458	O 8.48654 11.4286 2.85714
459	H 9.24514 11.4286 3.36143
460	H 9.24514 11.4286 2.35286
461	O 8.48654 11.4286 5.71429
462	H 9.24514 11.4286 6.21857
463	H 9.24514 11.4286 5.21
464	O 8.48654 11.4286 8.57143
465	H 9.24514 11.4286 9.07571
466	H 9.24514 11.4286 8.06714
467	O 8.48654 11.4286 11.4286
468	H 9.24514 11.4286 11.9329
469	H 9.24514 11.4286 10.9243
470	O 8.48654 11.4286 14.2857
471	H 9.24514 11.4286 14.79
472	H 9.24514 11.4286 13.7814
473	O 8.48654 11.4286 17.1429
474	H 9.24514 11.4286 17.6471
475	H 9.24514 11.4286 16.6386
476	O 8.48654 14.2857 0
477	H 9.24514 14.2857 0.504284
478	O 8.48654 14.2857 2.85714
479	H 9.24514 14.2857 3.36143
480	H 9.24514 14.2857 2.35286
481	O 8.48654 14.2857 5.71429
482	H 9.24514 14.2857 6.21857
483	H 9.24514 14.2857 5.21
484	O 8.48654 14.2857 8.57143
485	H 9.24514 14.2857 9.07571
486	H 9.24514 14.2857 8.06714
487	O 8.48654 14.2857 11.4286
488	H 9.24514 14.2857 11.9329
489	H 9.24514 14.2857 10.9243
490	O 8.48654 14.2857 14.2857
491	H 9.24514 14.2857 14.79
492	H 9.24514 14.2857 13.7814
493	O 8.48654 14.2857 17.1429
494	H 9.24514 14.2857 17.6471
495	H 9.24514 14.2857 16.6386
496	O 8.48654 17.1429 0
497	H 9.24514 17.1429 0.504284
498	O 8.48654 17.1429 2.85714
499	H 9.24514 17.1429 3.36143
500	H 9.24514 17.1429 2.35286
501	O 8.48654 17.1429 5.71429
502	H 9.24514 17.1429 6.21857
503	H 9.24514 17.1429 5.21
504	O 8.48654 17.1429 8.57143
505	H 9.24514 17.1429 9.07571
506	H 9.24514 17.1429 8.06714
507	O 8.48654 17.1429 11.4286
508	H 9.24514 17.1429 11.9329
509	H 9.24514 17.1429 10.9243
510	O 8.48654 17.1429 14.2857
511	H 9.24514 17.1429 14.79
512	H 9.24514 17.1429 13.7814
513	O 8.48654 17.1429 17.1429
514	H 9.24514 17.1429 17.6471
515	H 9.24514 17.1429 16.6386
516	O 11.3437 0 0
517	H 12.1023 0 0.504284
518	O 11.3437 0 2.85714
519	H 12.1023 0 3.36143
520	H 12.1023 0 2.35286
521	O 11.3437 0 5.71429
522	H 12.1023 0 6.21857
523	H 12.1023 0 5.21
524	O 11.3437 0 8.57143
525	H 12.1023 0 9.07571
526	H 12.1023 0 8.06714
527	O 11.3437 0 11.4286
528	H 12.1023 0 11.9329
529	H 12.1023 0 10.9243
530	O 11.3437 0 14.2857
531	H 12.1023 0 14.79
532	H 12.1023 0 13.7814
533	O 11.3437 0 17.1429
534	H 12.1023 0 17.6471
535	H 12.1023 0 16.6386
536	O 11.3437 2.85714 0
537	H 12.1023 2.85714 0.504284
538	O 11.3437 2.85714 5.71429
539	H 12.1023 2.85714 6.21857
540	H 12.1023 2.85714 5.21
541	O 11.3437 2.85714 8.57143
542	H 12.1023 2.85714 9.07571
543	H 12.1023 2.85714 8.06714
544	O 11.3437 2.85714 11.4286
545	H 12.1023 2.85714 11.9329
546	H 12.1023 2.85714 10.9243
547	O 11.3437 2.85714 14.2857
548	H 12.1023 2.85714 14.79
549	H 12.1023 2.85714 13.7814
550	O 11.3437 2.85714 17.1429
551	H 12.1023 2.85714 17.6471
552	H 12.1023 2.85714 16.6386
553	O 11.3437 5.71429 0
554	H 12.1023 5.71429 0.504284
555	O 11.3437 5.71429 2.85714
556	H 12.1023 5.71429 3.36143
557	H 12.1023 5.71429 2.35286
558	O 11.3437 5.71429 5.71429
559	H 12.1023 5.71429 6.21857
560	H 12.1023 5.71429 5.21
561	O 11.3437 5.71429 8.57143
562	H 12.1023 5.71429 9.07571
563	H 12.1023 5.71429 8.06714
564	O 11.3437 5.71429 11.4286
565	H 12.1023 5.71429 11.9329
566	H 12.1023 5.71429 10.9243
567	O 11.3437 5.71429 14.2857
568	H 12.1023 5.71429 14.79
569	H 12.1023 5.71429 13.7814
570	O 11.3437 5.71429 17.1429
571	H 12.1023 5.71429 17.6471
572	H 12.1023 5.71429 16.6386
573	O 11.3437 8.57143 0
574	H 12.1023 8.57143 0.504284
575	O 11.3437 8.57143 2.85714
576	H 12.1023 8.57143 3.36143
577	H 12.1023 8.57143 2.35286
578	O 11.3437 8.57143 5.71429
579	H 12.1023 8.57143 6.21857
580	H 12.1023 8.57143 5.21
581	O 11.3437 8.57143 8.57143
582	H 12.1023 8.57143 9.07571
583	H 12.1023 8.57143 8.06714
584	O 11.3437 8.57143 11.4286
585	H 12.1023 8.57143 11.9329
586	H 12.1023 8.57143 10.9243
587	O 11.3437 8.57143 14.2857
588	H 12.1023 8.57143 14.79
589	H 12.1023 8.57143 13.7814
590	O 11.3437 8.57143 17.1429
591	H 12.1023 8.57143 17.6471
592	H 12.1023 8.57143 16.6386
593	O 11.3437 11.4286 0
594	H 12.1023 11.4286 0.504284
595	O 11.3437 11.4286 2.85714
596	H 12.1023 11.4286 3.36143
597	H 12.1023 11.4286 2.35286
598	O 11.3437 11.4286 5.71429
599	H 12.1023 11.4286 6.21857
600	H 12.1023 11.4286 5.21
601	O 11.3437 11.4286 8.57143
602	H 12.1023 11.4286 9.07571
603	H 12.1023 11.4286 8.06714
604	O 11.3437 11.4286 11.4286
605	H 12.1023 11.4286 11.9329
606	H 12.1023 11.4286 10.9243
607	O 11.3437 11.4286 14.2857
608	H 12.1023 11.4286 14.79
609	H 12.1023 11.4286 13.7814
610	O 11.3437 11.4286 17.1429
611	H 12.1023 11.4286 17.6471
612	H 12.1023 11.4286 16.6386
613	O 11.3437 14.2857 0
614	H 12.1023 14.2857 0.504284
615	O 11.3437 14.2857 2.85714
616	H 12.1023 14.2857 3.36143
617	H 12.1023 14.2857 2.35286
618	O 11.3437 14.2857 5.71429
619	H 12.1023 14.2857 6.21857
620	H 12.1023 14.2857 5.21
621	O 11.3437 14.2857 8.57143
622	H 12.1023 14.2857 9.07571
623	H 12.1023 14.2857 8.06714
624	O 11.3437 14.2857 11.4286
625	H 12.1023 14.2857 11.9329
626	H 12.1023 14.2857 10.9243
627	O 11.3437 14.2857 14.2857
628	H 12.1023 14.2857 14.79
629	H 12.1023 14.2857 13.7814
630	O 11.3437 14.2857 17.1429
631	H 12.1023 14.2857 17.6471
632	H 12.1023 14.2857 16.6386
633	O 11.3437 17.1429 0
634	H 12.1023 17.1429 0.504284
635	O 11.3437 17.1429 2.85714
636	H 12.1023 17.1429 3.36143
637	H 12.1023 17.1429 2.35286
638	O 11.3437 17.1429 5.71429
639	H 12.1023 17.1429 6.21857
640	H 12.1023 17.1429 5.21
641	O 11.3437 17.1429 8.57143
642	H 12.1023 17.1429 9.07571
643	H 12.1023 17.1429 8.06714
644	O 11.3437 17.1429 11.4286
645	H 12.1023 17.1429 11.9329
646	H 12.1023 17.1429 10.9243
647	O 11.3437 17.1429 14.2857
648	H 12.1023 17.1429 14.79
649	H 12.1023 17.1429 13.7814
650	O 11.3437 17.1429 17.1429
651	H 12.1023 17.1429 17.6471
652	H 12.1023 17.1429 16.6386
653	O 14.2008 0 0
654	H 14.9594 0 0.504284
655	O 14.2008 0 2.85714
656	H 14.9594 0 3.36143
657	H 14.9594 0 2.35286
658	O 14.2008 0 5.71429
659	H 14.9594 0 6.21857
660	H 14.9594 0 5.21
661	O 14.2008 0 8.57143
662	H 14.9594 0 9.07571
663	H 14.9594 0 8.06714
664	O 14.2008 0 11.4286
665	H 14.9594 0 11.9329
666	H 14.9594 0 10.9243
667	O 14.2008 0 14.2857
668	H 14.9594 0 14.79
669	H 14.9594 0 13.7814
670	O 14.2008 0 17.1429
671	H 14.9594 0 17.6471
672	H 14.9594 0 16.6386
673	O 14.2008 2.85714 0
674	H 14.9594 2.85714 0.504284
675	O 14.2008 2.85714 2.85714
676	H 14.9594 2.85714 3.36143
677	H 14.9594 2.85714 2.35286
678	O 14.2008 2.85714 5.71429
679	H 14.9594 2.85714 6.21857
680	H 14.9594 2.85714 5.21
681	O 14.2008 2.85714 8.57143
682	H 14.9594 2.85714 9.07571
683	H 14.9594 2.85714 8.06714
684	O 14.2008 2.85714 11.4286
685	H 14.9594 2.85714 11.9329
686	H 14.9594 2.85714 10.9243
687	O 14.2008 2.85714 14.2857
688	H 14.9594 2.85714 14.79
689	H 14.9594 2.85714 13.7814
690	O 14.2008 2.85714 17.1429
691	H 14.9594 2.85714 17.6471
692	H 14.9594 2.85714 16.6386
693	O 14.2008 5.71429 0
694	H 14.9594 5.71429 0.504284
695	O 14.2008 5.71429 2.85714
696	H 14.9594 5.71429 3.36143
697	H 14.9594 5.71429 2.35286
698	O 14.2008 5.71429 5.71429
699	H 14.9594 5.71429 6.21857
700	H 14.9594 5.71429 5.21
701	O 14.2008 5.71429 8.57143
702	H 14.9594 5.71429 9.07571
703	H 14.9594 5.71429 8.06714
704	O 14.2008 5.71429 11.4286
705	H 14.9594 5.71429 11.9329
706	H 14.9594 5.71429 10.9243
707	O 14.2008 5.71429 14.2857
708	H 14.9594 5.71429 14.79
709	H 14.9594 5.71429 13.7814
710	O 14.2008 5.71429 17.1429
711	H 14.9594 5.71429 17.6471
712	H 14.9594 5.71429 16.6386
713	O 14.2008 8.57143 0
714	H 14.9594 8.57143 0.504284
715	O 14.2008 8.57143 2.85714
716	H 14.9594 8.57143 3.36143
717	H 14.9594 8.57143 2.35286
718	O 14.2008 8.57143 5.71429
719	H 14.9594 8.57143 6.21857
720	H 14.9594 8.57143 5.21
721	O 14.2008 8.57143 8.57143
722	H 14.9594 8.57143 9.07571
723	H 14.9594 8.57143 8.06714
724	O 14.2008 8.57143 11.4286
725	H 14.9594 8.57143 11.9329
726	H 14.9594 8.57143 10.9243
727	O 14.2008 8.57143 14.2857
728	H 14.9594 8.57143 14.79
729	H 14.9594 8.57143 13.7814
730	O 14.2008 8.57143 17.1429
731	H 14.9594 8.57143 17.6471
732	H 14.9594 8.57143 16.6386
733	O 14.2008 11.4286 0
734	H 14.9594 11.4286 0.504284
735	O 14.2008 11.4286 2.85714
736	H 14.9594 11.4286 3.36143
737	H 14.9594 11.4286 2.35286
738	O 14.2008 11.4286 5.71429
739	H 14.9594 11.4286 6.21857
740	H 14.9594 11.4286 5.21
741	O 14.2008 11.4286 8.57143
742	H 14.9594 11.4286 9.07571
743	H 14.9594 11.4286 8.06714
744	O 14.2008 11.4286 11.4286
745	H 14.9594 11.4286 11.9329
746	H 14.9594 11.4286 10.9243
747	O 14.2008 11.4286 14.2857
748	H 14.9594 11.4286 14.79
749	H 14.9594 11.4286 13.7814
750	O 14.2008 11.4286 17.1429
751	H 14.9594 11.4286 17.6471
752	H 14.9594 11.4286 16.6386
753	O 14.2008 14.2857 0
754	H 14.9594 14.2857 0.504284
755	O 14.2008 14.2857 2.85714
756	H 14.9594 14.2857 3.36143
757	H 14.9594 14.2857 2.35286
758	O 14.2008 14.2857 5.71429
759	H 14.9594 14.2857 6.21857
760	H 14.9594 14.2857 5.21
761	O 14.2008 14.2857 8.57143
762	H 14.9594 14.2857 9.07571
763	H 14.9594 14.2857 8.06714
764	O 14.2008 14.2857 11.4286
765	H 14.9594 14.2857 11.9329
766	H 14.9594 14.2857 10.9243
767	O 14.2008 14.2857 14.2857
768	H 14.9594 14.2857 14.79
769	H 14.9594 14.2857 13.7814
770	O 14.2008 14.2857 17.1429
771	H 14.9594 14.2857 17.6471
772	H 14.9594 14.2857 16.6386
773	O 14.2008 17.1429 0
774	H 14.9594 17.1429 0.504284
775	O 14.2008 17.1429 2.85714
776	H 14.9594 17.1429 3.36143
777	H 14.9594 17.1429 2.35286
778	O 14.2008 17.1429 5.71429
779	H 14.9594 17.1429 6.21857
780	H 14.9594 17.1429 5.21
781	O 14.2008 17.1429 8.57143
782	H 14.9594 17.1429 9.07571
783	H 14.9594 17.1429 8.06714
784	O 14.2008 17.1429 11.4286
785	H 14.9594 17.1429 11.9329
786	H 14.9594 17.1429 10.9243
787	O 14.2008 17.1429 14.2857
788	H 14.9594 17.1429 14.79
789	H 14.9594 17.1429 13.7814
790	O 14.2008 17.1429 17.1429
791	H 14.9594 17.1429 17.6471
792	H 14.9594 17.1429 16.6386
793	O 17.058 0 0
794	H 17.8166 0 0.504284
795	O 17.058 0 2.85714
796	H 17.8166 0 3.36143
797	H 17.8166 0 2.35286
798	O 17.058 0 5.71429
799	H 17.8166 0 6.21857
800	H 17.8166 0 5.21
801	O 17.058 0 8.57143
802	H 17.8166 0 9.07571
803	H 17.8166 0 8.06714
804	O 17.058 0 11.4286
805	H 17.8166 0 11.9329
806	H 17.8166 0 10.9243
807	O 17.058 0 14.2857
808	H 17.8166 0 14.79
809	H 17.8166 0 13.7814
810	O 17.058 0 17.1429
811	H 17.8166 0 17.6471
812	H 17.8166 0 16.6386
813	O 17.058 2.85714 0
814	H 17.8166 2.85714 0.504284
815	O 17.058 2.85714 2.85714
816	H 17.8166 2.85714 3.36143
817	H 17.8166 2.85714 2.35286
818	O 17.058 2.85714 5.71429
819	H 17.8166 2.85714 6.21857
820	H 17.8166 2.85714 5.21
821	O 17.058 2.85714 8.57143
822	H 17.8166 2.85714 9.07571
823	H 17.8166 2.85714 8.06714
824	O 17.058 2.85714 11.4286
825	H 17.8166 2.85714 11.9329
826	H 17.8166 2.85714 10.9243
827	O 17.058 2.85714 14.2857
828	H 17.8166 2.85714 14.79
829	H 17.8166 2.85714 13.7814
830	O 17.058 2.85714 17.1429
831	H 17.8166 2.85714 17.6471
832	H 17.8166 2.85714 16.6386
833	O 17.058 5.71429 0
834	H 17.8166 5.71429 0.504284
835	O 17.058 5.71429 2.85714
836	H 17.8166 5.71429 3.36143
837	H 17.8166 5.71429 2.35286
838	O 17.058 5.71429 5.71429
839	H 17.8166 5.71429 6.21857
840	H 17.8166 5.71429 5.21
841	O 17.058 5.71429 8.57143
842	H 17.8166 5.71429 9.07571
843	H 17.8166 5.71429 8.06714
844	O 17.058 5.71429 11.4286
845	H 17.8166 5.71429 11.9329
846	H 17.8166 5.71429 10.9243
847	O 17.058 5.71429 14.2857
848	H 17.8166 5.71429 14.79
849	H 17.8166 5.71429 13.7814
850	O 17.058 5.71429 17.1429
851	H 17.8166 5.71429 17.6471
852	H 17.8166 5.71429 16.6386
853	O 17.058 8.57143 0
854	H 17.8166 8.57143 0.504284
855	O 17.058 8.57143 2.85714
856	H 17.8166 8.57143 3.36143
857	H 17.8166 8.57143 2.35286
858	O 17.058 8.57143 5.71429
859	H 17.8166 8.57143 6.21857
860	H 17.8166 8.57143 5.21
861	O 17.058 8.57143 8.57143
862	H 17.8166 8.57143 9.07571
863	H 17.8166 8.57143 8.06714
864	O 17.058 8.57143 11.4286
865	H 17.8166 8.57143 11.9329
866	H 17.8166 8.57143 10.9243
867	O 17.058 8.57143 14.2857
868	H 17.8166 8.57143 14.79
869	H 17.8166 8.57143 13.7814
870	O 17.058 8.57143 17.1429
871	H 17.8166 8.57143 17.6471
872	H 17.8166 8.57143 16.6386
873	O 17.058 11.4286 0
874	H 17.8166 11.4286 0.504284
875	O 17.058 11.4286 2.85714
876	H 17.8166 11.4286 3.36143
877	H 17.8166 11.4286 2.35286
878	O 17.058 11.4286 5.71429
879	H 17.8166 11.4286 6.21857
880	H 17.8166 11.4286 5.21
881	O 17.058 11.4286 8.57143
882	H 17.8166 11.4286 9.07571
883	H 17.8166 11.4286 8.06714
884	O 17.058 11.4286 11.4286
885	H 17.8166 11.4286 11.9329
886	H 17.8166 11.4286 10.9243
887	O 17.058 11.4286 14.2857
888	H 17.8166 11.4286 14.79
889	H 17.8166 11.4286 13.7814
890	O 17.058 11.4286 17.1429
891	H 17.8166 11.4286 17.6471
892	H 17.8166 11.4286 16.6386
893	O 17.058 14.2857 0
894	H 17.8166 14.2857 0.504284
895	O 17.058 14.2857 2.85714
896	H 17.8166 14.2857 3.36143
897	H 17.8166 14.2857 2.35286
898	O 17.058 14.2857 5.71429
899	H 17.8166 14.2857 6.21857
900	H 17.8166 14.2857 5.21
901	O 17.058 14.2857 8.57143
902	H 17.8166 14.2857 9.07571
903	H 17.8166 14.2857 8.06714
904	O 17.058 14.2857 11.4286
905	H 17.8166 14.2857 11.9329
906	H 17.8166 14.2857 10.9243
907	O 17.058 14.2857 14.2857
908	H 17.8166 14.2857 14.79
909	H 17.8166 14.2857 13.7814
910	O 17.058 14.2857 17.1429
911	H 17.8166 14.2857 17.6471
912	H 17.8166 14.2857 16.6386
913	O 17.058 17.1429 0
914	H 17.8166 17.1429 0.504284
915	O 17.058 17.1429 2.85714
916	H 17.8166 17.1429 3.36143
917	H 17.8166 17.1429 2.35286
918	O 17.058 17.1429 5.71429
919	H 17.8166 17.1429 6.21857
920	H 17.8166 17.1429 5.21
921	O 17.058 17.1429 8.57143
922	H 17.8166 17.1429 9.07571
923	H 17.8166 17.1429 8.06714
924	O 17.058 17.1429 11.4286
925	H 17.8166 17.1429 11.9329
926	H 17.8166 17.1429 10.9243
927	O 17.058 17.1429 14.2857
928	H 17.8166 17.1429 14.79
929	H 17.8166 17.1429 13.7814
930	O 17.058 17.1429 17.1429
931	H 17.8166 17.1429 17.6471
932	H 17.8166 17.1429 16.6386

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source: tests/regression/Filling/3/post/test.xyz@ 63839f

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