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Last change on this file since d6f886 was 66fd49, checked in by Frederik Heber <heber@…>, 14 years ago

Rewrite of FillVoidWithMoleculeAction.

FillVoidWithMoleculeAction:

new parameter MinDistance and default value of 0.
BUGFIX: filler is already created when parsing file, removed useless creation of it initially (also caused lots of confusion due to an "extra" molecule).
Undo implemented, regression test inserted.
Redo is somewhat hard to implement, as one would use performCall() if it only it would not retrieve its values from ValueStorage ...

FillVoidWithMolecule():

filler is now the zeroth not the last molecule, marked by firstInsertion and firstInserter. Filler is removed if no molecules are filled.
outsourced stuff into smaller functions
- RandomizeMoleculePositions()
- RemoveAtomsOutsideDomain()
- isSpaceAroundPointVoid()
removed FillIt to through every atom despite only CurrentPosition, indepedent of atom position, is checked.

TESTFIXES:

Analysis/3: test.xyz changed because boundary is now 1.5 instead of 2.1 as 2.1 is not enough of molecules get filled in (and the filler already is).
Analysis/3: tensid.data was actually lacking water at (0,0,0) which is after the rewrite present.

Property mode set to 100644

File size: 24.6 KB

Line
1	1028
2	Created by molecuilder on Thu Dec 30 21:46:40 2010
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438	H 6.47289 17.1429 6.72285
439	H 6.47289 17.1429 5.71429
440	O 5.71429 17.1429 9.07571
441	H 6.47289 17.1429 9.58
442	H 6.47289 17.1429 8.57143
443	O 5.71429 17.1429 11.9329
444	H 6.47289 17.1429 12.4371
445	H 6.47289 17.1429 11.4286
446	O 5.71429 17.1429 14.79
447	H 6.47289 17.1429 15.2943
448	H 6.47289 17.1429 14.2857
449	O 5.71429 17.1429 17.6471
450	H 6.47289 17.1429 18.1514
451	H 6.47289 17.1429 17.1429
452	O 8.57143 0 0.504284
453	H 9.33003 0 1.00857
454	H 9.33003 0 0
455	O 8.57143 0 3.36143
456	H 9.33003 0 3.86571
457	H 9.33003 0 2.85714
458	O 8.57143 0 6.21857
459	H 9.33003 0 6.72285
460	H 9.33003 0 5.71429
461	O 8.57143 0 9.07571
462	H 9.33003 0 9.58
463	H 9.33003 0 8.57143
464	O 8.57143 0 11.9329
465	H 9.33003 0 12.4371
466	H 9.33003 0 11.4286
467	O 8.57143 0 14.79
468	H 9.33003 0 15.2943
469	H 9.33003 0 14.2857
470	O 8.57143 0 17.6471
471	H 9.33003 0 18.1514
472	H 9.33003 0 17.1429
473	O 8.57143 2.85714 0.504284
474	H 9.33003 2.85714 1.00857
475	H 9.33003 2.85714 0
476	O 8.57143 2.85714 6.21857
477	H 9.33003 2.85714 6.72285
478	H 9.33003 2.85714 5.71429
479	O 8.57143 2.85714 9.07571
480	H 9.33003 2.85714 9.58
481	H 9.33003 2.85714 8.57143
482	O 8.57143 2.85714 11.9329
483	H 9.33003 2.85714 12.4371
484	H 9.33003 2.85714 11.4286
485	O 8.57143 2.85714 14.79
486	H 9.33003 2.85714 15.2943
487	H 9.33003 2.85714 14.2857
488	O 8.57143 2.85714 17.6471
489	H 9.33003 2.85714 18.1514
490	H 9.33003 2.85714 17.1429
491	O 8.57143 5.71429 0.504284
492	H 9.33003 5.71429 1.00857
493	H 9.33003 5.71429 0
494	O 8.57143 5.71429 6.21857
495	H 9.33003 5.71429 6.72285
496	H 9.33003 5.71429 5.71429
497	O 8.57143 5.71429 9.07571
498	H 9.33003 5.71429 9.58
499	H 9.33003 5.71429 8.57143
500	O 8.57143 5.71429 11.9329
501	H 9.33003 5.71429 12.4371
502	H 9.33003 5.71429 11.4286
503	O 8.57143 5.71429 14.79
504	H 9.33003 5.71429 15.2943
505	H 9.33003 5.71429 14.2857
506	O 8.57143 5.71429 17.6471
507	H 9.33003 5.71429 18.1514
508	H 9.33003 5.71429 17.1429
509	O 8.57143 8.57143 0.504284
510	H 9.33003 8.57143 1.00857
511	H 9.33003 8.57143 0
512	O 8.57143 8.57143 3.36143
513	H 9.33003 8.57143 3.86571
514	H 9.33003 8.57143 2.85714
515	O 8.57143 8.57143 6.21857
516	H 9.33003 8.57143 6.72285
517	H 9.33003 8.57143 5.71429
518	O 8.57143 8.57143 9.07571
519	H 9.33003 8.57143 9.58
520	H 9.33003 8.57143 8.57143
521	O 8.57143 8.57143 11.9329
522	H 9.33003 8.57143 12.4371
523	H 9.33003 8.57143 11.4286
524	O 8.57143 8.57143 14.79
525	H 9.33003 8.57143 15.2943
526	H 9.33003 8.57143 14.2857
527	O 8.57143 8.57143 17.6471
528	H 9.33003 8.57143 18.1514
529	H 9.33003 8.57143 17.1429
530	O 8.57143 11.4286 0.504284
531	H 9.33003 11.4286 1.00857
532	H 9.33003 11.4286 0
533	O 8.57143 11.4286 3.36143
534	H 9.33003 11.4286 3.86571
535	H 9.33003 11.4286 2.85714
536	O 8.57143 11.4286 6.21857
537	H 9.33003 11.4286 6.72285
538	H 9.33003 11.4286 5.71429
539	O 8.57143 11.4286 9.07571
540	H 9.33003 11.4286 9.58
541	H 9.33003 11.4286 8.57143
542	O 8.57143 11.4286 11.9329
543	H 9.33003 11.4286 12.4371
544	H 9.33003 11.4286 11.4286
545	O 8.57143 11.4286 14.79
546	H 9.33003 11.4286 15.2943
547	H 9.33003 11.4286 14.2857
548	O 8.57143 11.4286 17.6471
549	H 9.33003 11.4286 18.1514
550	H 9.33003 11.4286 17.1429
551	O 8.57143 14.2857 0.504284
552	H 9.33003 14.2857 1.00857
553	H 9.33003 14.2857 0
554	O 8.57143 14.2857 3.36143
555	H 9.33003 14.2857 3.86571
556	H 9.33003 14.2857 2.85714
557	O 8.57143 14.2857 6.21857
558	H 9.33003 14.2857 6.72285
559	H 9.33003 14.2857 5.71429
560	O 8.57143 14.2857 9.07571
561	H 9.33003 14.2857 9.58
562	H 9.33003 14.2857 8.57143
563	O 8.57143 14.2857 11.9329
564	H 9.33003 14.2857 12.4371
565	H 9.33003 14.2857 11.4286
566	O 8.57143 14.2857 14.79
567	H 9.33003 14.2857 15.2943
568	H 9.33003 14.2857 14.2857
569	O 8.57143 14.2857 17.6471
570	H 9.33003 14.2857 18.1514
571	H 9.33003 14.2857 17.1429
572	O 8.57143 17.1429 0.504284
573	H 9.33003 17.1429 1.00857
574	H 9.33003 17.1429 0
575	O 8.57143 17.1429 3.36143
576	H 9.33003 17.1429 3.86571
577	H 9.33003 17.1429 2.85714
578	O 8.57143 17.1429 6.21857
579	H 9.33003 17.1429 6.72285
580	H 9.33003 17.1429 5.71429
581	O 8.57143 17.1429 9.07571
582	H 9.33003 17.1429 9.58
583	H 9.33003 17.1429 8.57143
584	O 8.57143 17.1429 11.9329
585	H 9.33003 17.1429 12.4371
586	H 9.33003 17.1429 11.4286
587	O 8.57143 17.1429 14.79
588	H 9.33003 17.1429 15.2943
589	H 9.33003 17.1429 14.2857
590	O 8.57143 17.1429 17.6471
591	H 9.33003 17.1429 18.1514
592	H 9.33003 17.1429 17.1429
593	O 11.4286 0 0.504284
594	H 12.1872 0 1.00857
595	H 12.1872 0 0
596	O 11.4286 0 3.36143
597	H 12.1872 0 3.86571
598	H 12.1872 0 2.85714
599	O 11.4286 0 6.21857
600	H 12.1872 0 6.72285
601	H 12.1872 0 5.71429
602	O 11.4286 0 9.07571
603	H 12.1872 0 9.58
604	H 12.1872 0 8.57143
605	O 11.4286 0 11.9329
606	H 12.1872 0 12.4371
607	H 12.1872 0 11.4286
608	O 11.4286 0 14.79
609	H 12.1872 0 15.2943
610	H 12.1872 0 14.2857
611	O 11.4286 0 17.6471
612	H 12.1872 0 18.1514
613	H 12.1872 0 17.1429
614	O 11.4286 2.85714 0.504284
615	H 12.1872 2.85714 1.00857
616	H 12.1872 2.85714 0
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/Filling/3/post/test.xyz@ d6f886

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