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test-withoutsphere.xyz-sorted@ 0e2031

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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 0e2031 was 1cc87e, checked in by Frederik Heber <heber@…>, 14 years ago

Added select-atoms-inside-sphere/cuboid and unselect-..

new selections to (un)select atoms inside a BasicShape Sphere or Cuboid.
BUGFIX: (Not)AllAtomsInsideCuboid did not query for Vector but double.
TEST: Simple_configuration/8
- does not use RemoveSphereOfAtoms anymore
- uses select-atoms-inside-...
- checks both sphere and cuboid, invert and normal removel
- also checks recombination of both to yield original configuration.
deleted RemoveSphereOfAtomsAction.[ch]pp

Property mode set to 100644

File size: 20.9 KB

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439	H 3.61574 8.57143 17.1429
440	H 3.61574 8.57143 18.1514
441	H 3.61574 8.57143 6.72285
442	H 3.61574 8.57143 8.57143
443	H 3.61574 8.57143 9.58
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446	H 6.47289 0 14.2857
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449	H 6.47289 0 18.1514
450	H 6.47289 11.4286 0
451	H 6.47289 11.4286 1.00857
452	H 6.47289 11.4286 11.4286
453	H 6.47289 11.4286 12.4371
454	H 6.47289 11.4286 14.2857
455	H 6.47289 11.4286 15.2943
456	H 6.47289 11.4286 17.1429
457	H 6.47289 11.4286 18.1514
458	H 6.47289 11.4286 2.85714
459	H 6.47289 11.4286 3.86571
460	H 6.47289 11.4286 5.71429
461	H 6.47289 11.4286 6.72285
462	H 6.47289 11.4286 8.57143
463	H 6.47289 11.4286 9.58
464	H 6.47289 14.2857 0
465	H 6.47289 14.2857 1.00857
466	H 6.47289 14.2857 11.4286
467	H 6.47289 14.2857 12.4371
468	H 6.47289 14.2857 14.2857
469	H 6.47289 14.2857 15.2943
470	H 6.47289 14.2857 17.1429
471	H 6.47289 14.2857 18.1514
472	H 6.47289 14.2857 2.85714
473	H 6.47289 14.2857 3.86571
474	H 6.47289 14.2857 5.71429
475	H 6.47289 14.2857 6.72285
476	H 6.47289 14.2857 8.57143
477	H 6.47289 14.2857 9.58
478	H 6.47289 17.1429 0
479	H 6.47289 17.1429 1.00857
480	H 6.47289 17.1429 11.4286
481	H 6.47289 17.1429 12.4371
482	H 6.47289 17.1429 14.2857
483	H 6.47289 17.1429 15.2943
484	H 6.47289 17.1429 17.1429
485	H 6.47289 17.1429 18.1514
486	H 6.47289 17.1429 2.85714
487	H 6.47289 17.1429 3.86571
488	H 6.47289 17.1429 5.71429
489	H 6.47289 17.1429 6.72285
490	H 6.47289 17.1429 8.57143
491	H 6.47289 17.1429 9.58
492	H 6.47289 2.85714 11.4286
493	H 6.47289 2.85714 12.4371
494	H 6.47289 2.85714 14.2857
495	H 6.47289 2.85714 15.2943
496	H 6.47289 2.85714 17.1429
497	H 6.47289 2.85714 18.1514
498	H 6.47289 5.71429 11.4286
499	H 6.47289 5.71429 12.4371
500	H 6.47289 5.71429 14.2857
501	H 6.47289 5.71429 15.2943
502	H 6.47289 5.71429 17.1429
503	H 6.47289 5.71429 18.1514
504	H 6.47289 8.57143 11.4286
505	H 6.47289 8.57143 12.4371
506	H 6.47289 8.57143 14.2857
507	H 6.47289 8.57143 15.2943
508	H 6.47289 8.57143 17.1429
509	H 6.47289 8.57143 18.1514
510	H 6.47289 8.57143 8.57143
511	H 6.47289 8.57143 9.58
512	H 9.33003 0 11.4286
513	H 9.33003 0 12.4371
514	H 9.33003 0 14.2857
515	H 9.33003 0 15.2943
516	H 9.33003 0 17.1429
517	H 9.33003 0 18.1514
518	H 9.33003 0 9.58
519	H 9.33003 11.4286 0
520	H 9.33003 11.4286 1.00857
521	H 9.33003 11.4286 11.4286
522	H 9.33003 11.4286 12.4371
523	H 9.33003 11.4286 14.2857
524	H 9.33003 11.4286 15.2943
525	H 9.33003 11.4286 17.1429
526	H 9.33003 11.4286 18.1514
527	H 9.33003 11.4286 2.85714
528	H 9.33003 11.4286 3.86571
529	H 9.33003 11.4286 5.71429
530	H 9.33003 11.4286 6.72285
531	H 9.33003 11.4286 8.57143
532	H 9.33003 11.4286 9.58
533	H 9.33003 14.2857 0
534	H 9.33003 14.2857 1.00857
535	H 9.33003 14.2857 11.4286
536	H 9.33003 14.2857 12.4371
537	H 9.33003 14.2857 14.2857
538	H 9.33003 14.2857 15.2943
539	H 9.33003 14.2857 17.1429
540	H 9.33003 14.2857 18.1514
541	H 9.33003 14.2857 2.85714
542	H 9.33003 14.2857 3.86571
543	H 9.33003 14.2857 5.71429
544	H 9.33003 14.2857 6.72285
545	H 9.33003 14.2857 8.57143
546	H 9.33003 14.2857 9.58
547	H 9.33003 17.1429 0
548	H 9.33003 17.1429 1.00857
549	H 9.33003 17.1429 11.4286
550	H 9.33003 17.1429 12.4371
551	H 9.33003 17.1429 14.2857
552	H 9.33003 17.1429 15.2943
553	H 9.33003 17.1429 17.1429
554	H 9.33003 17.1429 18.1514
555	H 9.33003 17.1429 2.85714
556	H 9.33003 17.1429 3.86571
557	H 9.33003 17.1429 5.71429
558	H 9.33003 17.1429 6.72285
559	H 9.33003 17.1429 8.57143
560	H 9.33003 17.1429 9.58
561	H 9.33003 2.85714 11.4286
562	H 9.33003 2.85714 12.4371
563	H 9.33003 2.85714 14.2857
564	H 9.33003 2.85714 15.2943
565	H 9.33003 2.85714 17.1429
566	H 9.33003 2.85714 18.1514
567	H 9.33003 5.71429 11.4286
568	H 9.33003 5.71429 12.4371
569	H 9.33003 5.71429 14.2857
570	H 9.33003 5.71429 15.2943
571	H 9.33003 5.71429 17.1429
572	H 9.33003 5.71429 18.1514
573	H 9.33003 8.57143 11.4286
574	H 9.33003 8.57143 12.4371
575	H 9.33003 8.57143 14.2857
576	H 9.33003 8.57143 15.2943
577	H 9.33003 8.57143 17.1429
578	H 9.33003 8.57143 18.1514
579	H 9.33003 8.57143 8.57143
580	H 9.33003 8.57143 9.58
581	O 0 0 0.504284
582	O 0 0 11.9329
583	O 0 0 14.79
584	O 0 0 17.6471
585	O 0 0 3.36143
586	O 0 0 6.21857
587	O 0 0 9.07571
588	O 0 11.4286 0.504284
589	O 0 11.4286 11.9329
590	O 0 11.4286 14.79
591	O 0 11.4286 17.6471
592	O 0 11.4286 3.36143
593	O 0 11.4286 6.21857
594	O 0 11.4286 9.07571
595	O 0 14.2857 0.504284
596	O 0 14.2857 11.9329
597	O 0 14.2857 14.79
598	O 0 14.2857 17.6471
599	O 0 14.2857 3.36143
600	O 0 14.2857 6.21857
601	O 0 14.2857 9.07571
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603	O 0 17.1429 11.9329
604	O 0 17.1429 14.79
605	O 0 17.1429 17.6471
606	O 0 17.1429 3.36143
607	O 0 17.1429 6.21857
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609	O 0 2.85714 0.504284
610	O 0 2.85714 11.9329
611	O 0 2.85714 14.79
612	O 0 2.85714 17.6471
613	O 0 2.85714 3.36143
614	O 0 2.85714 6.21857
615	O 0 2.85714 9.07571
616	O 0 5.71429 0.504284
617	O 0 5.71429 11.9329
618	O 0 5.71429 14.79
619	O 0 5.71429 17.6471
620	O 0 5.71429 3.36143
621	O 0 5.71429 6.21857
622	O 0 5.71429 9.07571
623	O 0 8.57143 0.504284
624	O 0 8.57143 11.9329
625	O 0 8.57143 14.79
626	O 0 8.57143 17.6471
627	O 0 8.57143 3.36143
628	O 0 8.57143 6.21857
629	O 0 8.57143 9.07571
630	O 11.4286 0 11.9329
631	O 11.4286 0 14.79
632	O 11.4286 0 17.6471
633	O 11.4286 0 9.07571
634	O 11.4286 11.4286 0.504284
635	O 11.4286 11.4286 11.9329
636	O 11.4286 11.4286 14.79
637	O 11.4286 11.4286 17.6471
638	O 11.4286 11.4286 3.36143
639	O 11.4286 11.4286 6.21857
640	O 11.4286 11.4286 9.07571
641	O 11.4286 14.2857 0.504284
642	O 11.4286 14.2857 11.9329
643	O 11.4286 14.2857 14.79
644	O 11.4286 14.2857 17.6471
645	O 11.4286 14.2857 3.36143
646	O 11.4286 14.2857 6.21857
647	O 11.4286 14.2857 9.07571
648	O 11.4286 17.1429 0.504284
649	O 11.4286 17.1429 11.9329
650	O 11.4286 17.1429 14.79
651	O 11.4286 17.1429 17.6471
652	O 11.4286 17.1429 3.36143
653	O 11.4286 17.1429 6.21857
654	O 11.4286 17.1429 9.07571
655	O 11.4286 2.85714 11.9329
656	O 11.4286 2.85714 14.79
657	O 11.4286 2.85714 17.6471
658	O 11.4286 5.71429 11.9329
659	O 11.4286 5.71429 14.79
660	O 11.4286 5.71429 17.6471
661	O 11.4286 5.71429 9.07571
662	O 11.4286 8.57143 0.504284
663	O 11.4286 8.57143 11.9329
664	O 11.4286 8.57143 14.79
665	O 11.4286 8.57143 17.6471
666	O 11.4286 8.57143 6.21857
667	O 11.4286 8.57143 9.07571
668	O 14.2857 0 0.504284
669	O 14.2857 0 11.9329
670	O 14.2857 0 14.79
671	O 14.2857 0 17.6471
672	O 14.2857 0 3.36143
673	O 14.2857 0 6.21857
674	O 14.2857 0 9.07571
675	O 14.2857 11.4286 0.504284
676	O 14.2857 11.4286 11.9329
677	O 14.2857 11.4286 14.79
678	O 14.2857 11.4286 17.6471
679	O 14.2857 11.4286 3.36143
680	O 14.2857 11.4286 6.21857
681	O 14.2857 11.4286 9.07571
682	O 14.2857 14.2857 0.504284
683	O 14.2857 14.2857 11.9329
684	O 14.2857 14.2857 14.79
685	O 14.2857 14.2857 17.6471
686	O 14.2857 14.2857 3.36143
687	O 14.2857 14.2857 6.21857
688	O 14.2857 14.2857 9.07571
689	O 14.2857 17.1429 0.504284
690	O 14.2857 17.1429 11.9329
691	O 14.2857 17.1429 14.79
692	O 14.2857 17.1429 17.6471
693	O 14.2857 17.1429 3.36143
694	O 14.2857 17.1429 6.21857
695	O 14.2857 17.1429 9.07571
696	O 14.2857 2.85714 0.504284
697	O 14.2857 2.85714 11.9329
698	O 14.2857 2.85714 14.79
699	O 14.2857 2.85714 17.6471
700	O 14.2857 2.85714 3.36143
701	O 14.2857 2.85714 6.21857
702	O 14.2857 2.85714 9.07571
703	O 14.2857 5.71429 0.504284
704	O 14.2857 5.71429 11.9329
705	O 14.2857 5.71429 14.79
706	O 14.2857 5.71429 17.6471
707	O 14.2857 5.71429 3.36143
708	O 14.2857 5.71429 6.21857
709	O 14.2857 5.71429 9.07571
710	O 14.2857 8.57143 0.504284
711	O 14.2857 8.57143 11.9329
712	O 14.2857 8.57143 14.79
713	O 14.2857 8.57143 17.6471
714	O 14.2857 8.57143 3.36143
715	O 14.2857 8.57143 6.21857
716	O 14.2857 8.57143 9.07571
717	O 17.1429 0 0.504284
718	O 17.1429 0 11.9329
719	O 17.1429 0 14.79
720	O 17.1429 0 17.6471
721	O 17.1429 0 3.36143
722	O 17.1429 0 6.21857
723	O 17.1429 0 9.07571
724	O 17.1429 11.4286 0.504284
725	O 17.1429 11.4286 11.9329
726	O 17.1429 11.4286 14.79
727	O 17.1429 11.4286 17.6471
728	O 17.1429 11.4286 3.36143
729	O 17.1429 11.4286 6.21857
730	O 17.1429 11.4286 9.07571
731	O 17.1429 14.2857 0.504284
732	O 17.1429 14.2857 11.9329
733	O 17.1429 14.2857 14.79
734	O 17.1429 14.2857 17.6471
735	O 17.1429 14.2857 3.36143
736	O 17.1429 14.2857 6.21857
737	O 17.1429 14.2857 9.07571
738	O 17.1429 17.1429 0.504284
739	O 17.1429 17.1429 11.9329
740	O 17.1429 17.1429 14.79
741	O 17.1429 17.1429 17.6471
742	O 17.1429 17.1429 3.36143
743	O 17.1429 17.1429 6.21857
744	O 17.1429 17.1429 9.07571
745	O 17.1429 2.85714 0.504284
746	O 17.1429 2.85714 11.9329
747	O 17.1429 2.85714 14.79
748	O 17.1429 2.85714 17.6471
749	O 17.1429 2.85714 3.36143
750	O 17.1429 2.85714 6.21857
751	O 17.1429 2.85714 9.07571
752	O 17.1429 5.71429 0.504284
753	O 17.1429 5.71429 11.9329
754	O 17.1429 5.71429 14.79
755	O 17.1429 5.71429 17.6471
756	O 17.1429 5.71429 3.36143
757	O 17.1429 5.71429 6.21857
758	O 17.1429 5.71429 9.07571
759	O 17.1429 8.57143 0.504284
760	O 17.1429 8.57143 11.9329
761	O 17.1429 8.57143 14.79
762	O 17.1429 8.57143 17.6471
763	O 17.1429 8.57143 3.36143
764	O 17.1429 8.57143 6.21857
765	O 17.1429 8.57143 9.07571
766	O 2.85714 0 11.9329
767	O 2.85714 0 14.79
768	O 2.85714 0 17.6471
769	O 2.85714 0 9.07571
770	O 2.85714 11.4286 0.504284
771	O 2.85714 11.4286 11.9329
772	O 2.85714 11.4286 14.79
773	O 2.85714 11.4286 17.6471
774	O 2.85714 11.4286 3.36143
775	O 2.85714 11.4286 6.21857
776	O 2.85714 11.4286 9.07571
777	O 2.85714 14.2857 0.504284
778	O 2.85714 14.2857 11.9329
779	O 2.85714 14.2857 14.79
780	O 2.85714 14.2857 17.6471
781	O 2.85714 14.2857 3.36143
782	O 2.85714 14.2857 6.21857
783	O 2.85714 14.2857 9.07571
784	O 2.85714 17.1429 0.504284
785	O 2.85714 17.1429 11.9329
786	O 2.85714 17.1429 14.79
787	O 2.85714 17.1429 17.6471
788	O 2.85714 17.1429 3.36143
789	O 2.85714 17.1429 6.21857
790	O 2.85714 17.1429 9.07571
791	O 2.85714 2.85714 11.9329
792	O 2.85714 2.85714 14.79
793	O 2.85714 2.85714 17.6471
794	O 2.85714 2.85714 9.07571
795	O 2.85714 5.71429 11.9329
796	O 2.85714 5.71429 14.79
797	O 2.85714 5.71429 17.6471
798	O 2.85714 5.71429 9.07571
799	O 2.85714 8.57143 0.504284
800	O 2.85714 8.57143 11.9329
801	O 2.85714 8.57143 14.79
802	O 2.85714 8.57143 17.6471
803	O 2.85714 8.57143 6.21857
804	O 2.85714 8.57143 9.07571
805	O 5.71429 0 11.9329
806	O 5.71429 0 14.79
807	O 5.71429 0 17.6471
808	O 5.71429 11.4286 0.504284
809	O 5.71429 11.4286 11.9329
810	O 5.71429 11.4286 14.79
811	O 5.71429 11.4286 17.6471
812	O 5.71429 11.4286 3.36143
813	O 5.71429 11.4286 6.21857
814	O 5.71429 11.4286 9.07571
815	O 5.71429 14.2857 0.504284
816	O 5.71429 14.2857 11.9329
817	O 5.71429 14.2857 14.79
818	O 5.71429 14.2857 17.6471
819	O 5.71429 14.2857 3.36143
820	O 5.71429 14.2857 6.21857
821	O 5.71429 14.2857 9.07571
822	O 5.71429 17.1429 0.504284
823	O 5.71429 17.1429 11.9329
824	O 5.71429 17.1429 14.79
825	O 5.71429 17.1429 17.6471
826	O 5.71429 17.1429 3.36143
827	O 5.71429 17.1429 6.21857
828	O 5.71429 17.1429 9.07571
829	O 5.71429 2.85714 11.9329
830	O 5.71429 2.85714 14.79
831	O 5.71429 2.85714 17.6471
832	O 5.71429 5.71429 11.9329
833	O 5.71429 5.71429 14.79
834	O 5.71429 5.71429 17.6471
835	O 5.71429 8.57143 11.9329
836	O 5.71429 8.57143 14.79
837	O 5.71429 8.57143 17.6471
838	O 5.71429 8.57143 9.07571
839	O 8.57143 0 11.9329
840	O 8.57143 0 14.79
841	O 8.57143 0 17.6471
842	O 8.57143 11.4286 0.504284
843	O 8.57143 11.4286 11.9329
844	O 8.57143 11.4286 14.79
845	O 8.57143 11.4286 17.6471
846	O 8.57143 11.4286 3.36143
847	O 8.57143 11.4286 6.21857
848	O 8.57143 11.4286 9.07571
849	O 8.57143 14.2857 0.504284
850	O 8.57143 14.2857 11.9329
851	O 8.57143 14.2857 14.79
852	O 8.57143 14.2857 17.6471
853	O 8.57143 14.2857 3.36143
854	O 8.57143 14.2857 6.21857
855	O 8.57143 14.2857 9.07571
856	O 8.57143 17.1429 0.504284
857	O 8.57143 17.1429 11.9329
858	O 8.57143 17.1429 14.79
859	O 8.57143 17.1429 17.6471
860	O 8.57143 17.1429 3.36143
861	O 8.57143 17.1429 6.21857
862	O 8.57143 17.1429 9.07571
863	O 8.57143 2.85714 11.9329
864	O 8.57143 2.85714 14.79
865	O 8.57143 2.85714 17.6471
866	O 8.57143 5.71429 11.9329
867	O 8.57143 5.71429 14.79
868	O 8.57143 5.71429 17.6471
869	O 8.57143 8.57143 11.9329
870	O 8.57143 8.57143 14.79
871	O 8.57143 8.57143 17.6471
872	O 8.57143 8.57143 9.07571

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