source: trunk/help/gsasII.html @ 460

Last change on this file since 460 was 460, checked in by vondreele, 10 years ago

add more text to help/gsasII.html
finish best plane calcs
allow multiple atom selection from plot
begin torsion calc

File size: 136.6 KB
Line 
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381        mso-fareast-theme-font:minor-fareast;}
382h1
383        {mso-style-priority:9;
384        mso-style-unhide:no;
385        mso-style-qformat:yes;
386        mso-style-link:"Heading 1 Char";
387        mso-margin-top-alt:auto;
388        margin-right:0in;
389        mso-margin-bottom-alt:auto;
390        margin-left:0in;
391        mso-pagination:widow-orphan;
392        mso-outline-level:1;
393        font-size:24.0pt;
394        font-family:"Times New Roman","serif";
395        mso-fareast-font-family:"Times New Roman";
396        mso-fareast-theme-font:minor-fareast;
397        font-weight:bold;}
398h2
399        {mso-style-priority:9;
400        mso-style-unhide:no;
401        mso-style-qformat:yes;
402        mso-style-link:"Heading 2 Char";
403        mso-margin-top-alt:auto;
404        margin-right:0in;
405        mso-margin-bottom-alt:auto;
406        margin-left:0in;
407        mso-pagination:widow-orphan;
408        mso-outline-level:2;
409        font-size:18.0pt;
410        font-family:"Times New Roman","serif";
411        mso-fareast-font-family:"Times New Roman";
412        mso-fareast-theme-font:minor-fareast;
413        font-weight:bold;}
414h3
415        {mso-style-priority:9;
416        mso-style-unhide:no;
417        mso-style-qformat:yes;
418        mso-style-link:"Heading 3 Char";
419        mso-margin-top-alt:auto;
420        margin-right:0in;
421        mso-margin-bottom-alt:auto;
422        margin-left:0in;
423        mso-pagination:widow-orphan;
424        mso-outline-level:3;
425        font-size:13.5pt;
426        font-family:"Times New Roman","serif";
427        mso-fareast-font-family:"Times New Roman";
428        mso-fareast-theme-font:minor-fareast;
429        font-weight:bold;}
430h4
431        {mso-style-noshow:yes;
432        mso-style-priority:9;
433        mso-style-qformat:yes;
434        mso-style-link:"Heading 4 Char";
435        mso-style-next:Normal;
436        margin-top:10.0pt;
437        margin-right:0in;
438        margin-bottom:0in;
439        margin-left:0in;
440        margin-bottom:.0001pt;
441        mso-pagination:widow-orphan lines-together;
442        page-break-after:avoid;
443        mso-outline-level:4;
444        font-size:13.0pt;
445        font-family:"Cambria","serif";
446        mso-ascii-font-family:Cambria;
447        mso-ascii-theme-font:major-latin;
448        mso-fareast-font-family:"Times New Roman";
449        mso-fareast-theme-font:major-fareast;
450        mso-hansi-font-family:Cambria;
451        mso-hansi-theme-font:major-latin;
452        mso-bidi-font-family:"Times New Roman";
453        mso-bidi-theme-font:major-bidi;
454        color:#4F81BD;
455        mso-themecolor:accent1;
456        font-weight:bold;
457        font-style:italic;}
458h5
459        {mso-style-noshow:yes;
460        mso-style-priority:9;
461        mso-style-qformat:yes;
462        mso-style-link:"Heading 5 Char";
463        mso-margin-top-alt:auto;
464        margin-right:0in;
465        mso-margin-bottom-alt:auto;
466        margin-left:0in;
467        mso-pagination:widow-orphan;
468        mso-outline-level:5;
469        font-size:12.0pt;
470        font-family:"Times New Roman","serif";
471        mso-fareast-font-family:"Times New Roman";
472        mso-fareast-theme-font:minor-fareast;
473        color:#4F4FFF;
474        font-weight:bold;}
475a:link, span.MsoHyperlink
476        {mso-style-noshow:yes;
477        mso-style-priority:99;
478        color:blue;
479        text-decoration:underline;
480        text-underline:single;}
481a:visited, span.MsoHyperlinkFollowed
482        {mso-style-noshow:yes;
483        mso-style-priority:99;
484        color:purple;
485        text-decoration:underline;
486        text-underline:single;}
487p
488        {mso-style-noshow:yes;
489        mso-style-priority:99;
490        mso-margin-top-alt:auto;
491        margin-right:0in;
492        mso-margin-bottom-alt:auto;
493        margin-left:0in;
494        mso-pagination:widow-orphan;
495        font-size:12.0pt;
496        font-family:"Times New Roman","serif";
497        mso-fareast-font-family:"Times New Roman";
498        mso-fareast-theme-font:minor-fareast;}
499pre
500        {mso-style-noshow:yes;
501        mso-style-priority:99;
502        mso-style-link:"HTML Preformatted Char";
503        margin:0in;
504        margin-bottom:.0001pt;
505        mso-pagination:widow-orphan;
506        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
507        font-size:10.0pt;
508        font-family:"Courier New";
509        mso-fareast-font-family:"Times New Roman";}
510p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
511        {mso-style-noshow:yes;
512        mso-style-priority:99;
513        mso-style-link:"Balloon Text Char";
514        margin:0in;
515        margin-bottom:.0001pt;
516        mso-pagination:widow-orphan;
517        font-size:8.0pt;
518        font-family:"Tahoma","sans-serif";
519        mso-fareast-font-family:"Times New Roman";
520        mso-fareast-theme-font:minor-fareast;}
521span.MsoPlaceholderText
522        {mso-style-noshow:yes;
523        mso-style-priority:99;
524        mso-style-unhide:no;
525        color:gray;}
526p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
527        {mso-style-noshow:yes;
528        mso-style-priority:1;
529        mso-style-unhide:no;
530        mso-style-qformat:yes;
531        mso-style-parent:"";
532        margin:0in;
533        margin-bottom:.0001pt;
534        mso-pagination:widow-orphan;
535        font-size:12.0pt;
536        font-family:"Times New Roman","serif";
537        mso-fareast-font-family:"Times New Roman";
538        mso-fareast-theme-font:minor-fareast;}
539p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
540        {mso-style-noshow:yes;
541        mso-style-priority:34;
542        mso-style-unhide:no;
543        mso-style-qformat:yes;
544        margin-top:0in;
545        margin-right:0in;
546        margin-bottom:0in;
547        margin-left:.5in;
548        margin-bottom:.0001pt;
549        mso-add-space:auto;
550        mso-pagination:widow-orphan;
551        font-size:12.0pt;
552        font-family:"Times New Roman","serif";
553        mso-fareast-font-family:"Times New Roman";
554        mso-fareast-theme-font:minor-fareast;}
555p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
556        {mso-style-noshow:yes;
557        mso-style-priority:34;
558        mso-style-unhide:no;
559        mso-style-qformat:yes;
560        mso-style-type:export-only;
561        margin-top:0in;
562        margin-right:0in;
563        margin-bottom:0in;
564        margin-left:.5in;
565        margin-bottom:.0001pt;
566        mso-add-space:auto;
567        mso-pagination:widow-orphan;
568        font-size:12.0pt;
569        font-family:"Times New Roman","serif";
570        mso-fareast-font-family:"Times New Roman";
571        mso-fareast-theme-font:minor-fareast;}
572p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
573        {mso-style-noshow:yes;
574        mso-style-priority:34;
575        mso-style-unhide:no;
576        mso-style-qformat:yes;
577        mso-style-type:export-only;
578        margin-top:0in;
579        margin-right:0in;
580        margin-bottom:0in;
581        margin-left:.5in;
582        margin-bottom:.0001pt;
583        mso-add-space:auto;
584        mso-pagination:widow-orphan;
585        font-size:12.0pt;
586        font-family:"Times New Roman","serif";
587        mso-fareast-font-family:"Times New Roman";
588        mso-fareast-theme-font:minor-fareast;}
589p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
590        {mso-style-noshow:yes;
591        mso-style-priority:34;
592        mso-style-unhide:no;
593        mso-style-qformat:yes;
594        mso-style-type:export-only;
595        margin-top:0in;
596        margin-right:0in;
597        margin-bottom:0in;
598        margin-left:.5in;
599        margin-bottom:.0001pt;
600        mso-add-space:auto;
601        mso-pagination:widow-orphan;
602        font-size:12.0pt;
603        font-family:"Times New Roman","serif";
604        mso-fareast-font-family:"Times New Roman";
605        mso-fareast-theme-font:minor-fareast;}
606span.Heading1Char
607        {mso-style-name:"Heading 1 Char";
608        mso-style-priority:9;
609        mso-style-unhide:no;
610        mso-style-locked:yes;
611        mso-style-link:"Heading 1";
612        mso-ansi-font-size:14.0pt;
613        mso-bidi-font-size:14.0pt;
614        font-family:"Cambria","serif";
615        mso-ascii-font-family:Cambria;
616        mso-ascii-theme-font:major-latin;
617        mso-fareast-font-family:"Times New Roman";
618        mso-fareast-theme-font:major-fareast;
619        mso-hansi-font-family:Cambria;
620        mso-hansi-theme-font:major-latin;
621        mso-bidi-font-family:"Times New Roman";
622        mso-bidi-theme-font:major-bidi;
623        color:#365F91;
624        mso-themecolor:accent1;
625        mso-themeshade:191;
626        font-weight:bold;}
627span.Heading2Char
628        {mso-style-name:"Heading 2 Char";
629        mso-style-noshow:yes;
630        mso-style-priority:9;
631        mso-style-unhide:no;
632        mso-style-locked:yes;
633        mso-style-link:"Heading 2";
634        mso-ansi-font-size:13.0pt;
635        mso-bidi-font-size:13.0pt;
636        font-family:"Cambria","serif";
637        mso-ascii-font-family:Cambria;
638        mso-ascii-theme-font:major-latin;
639        mso-fareast-font-family:"Times New Roman";
640        mso-fareast-theme-font:major-fareast;
641        mso-hansi-font-family:Cambria;
642        mso-hansi-theme-font:major-latin;
643        mso-bidi-font-family:"Times New Roman";
644        mso-bidi-theme-font:major-bidi;
645        color:#4F81BD;
646        mso-themecolor:accent1;
647        font-weight:bold;}
648span.Heading3Char
649        {mso-style-name:"Heading 3 Char";
650        mso-style-noshow:yes;
651        mso-style-priority:9;
652        mso-style-unhide:no;
653        mso-style-locked:yes;
654        mso-style-link:"Heading 3";
655        mso-ansi-font-size:12.0pt;
656        mso-bidi-font-size:12.0pt;
657        font-family:"Cambria","serif";
658        mso-ascii-font-family:Cambria;
659        mso-ascii-theme-font:major-latin;
660        mso-fareast-font-family:"Times New Roman";
661        mso-fareast-theme-font:major-fareast;
662        mso-hansi-font-family:Cambria;
663        mso-hansi-theme-font:major-latin;
664        mso-bidi-font-family:"Times New Roman";
665        mso-bidi-theme-font:major-bidi;
666        color:#4F81BD;
667        mso-themecolor:accent1;
668        font-weight:bold;}
669span.Heading4Char
670        {mso-style-name:"Heading 4 Char";
671        mso-style-noshow:yes;
672        mso-style-priority:9;
673        mso-style-unhide:no;
674        mso-style-locked:yes;
675        mso-style-link:"Heading 4";
676        mso-ansi-font-size:12.0pt;
677        mso-bidi-font-size:12.0pt;
678        font-family:"Cambria","serif";
679        mso-ascii-font-family:Cambria;
680        mso-ascii-theme-font:major-latin;
681        mso-fareast-font-family:"Times New Roman";
682        mso-fareast-theme-font:major-fareast;
683        mso-hansi-font-family:Cambria;
684        mso-hansi-theme-font:major-latin;
685        mso-bidi-font-family:"Times New Roman";
686        mso-bidi-theme-font:major-bidi;
687        color:#4F81BD;
688        mso-themecolor:accent1;
689        font-weight:bold;
690        font-style:italic;}
691span.Heading5Char
692        {mso-style-name:"Heading 5 Char";
693        mso-style-noshow:yes;
694        mso-style-priority:9;
695        mso-style-unhide:no;
696        mso-style-locked:yes;
697        mso-style-link:"Heading 5";
698        mso-ansi-font-size:12.0pt;
699        mso-bidi-font-size:12.0pt;
700        font-family:"Cambria","serif";
701        mso-ascii-font-family:Cambria;
702        mso-ascii-theme-font:major-latin;
703        mso-fareast-font-family:"Times New Roman";
704        mso-fareast-theme-font:major-fareast;
705        mso-hansi-font-family:Cambria;
706        mso-hansi-theme-font:major-latin;
707        mso-bidi-font-family:"Times New Roman";
708        mso-bidi-theme-font:major-bidi;
709        color:#243F60;
710        mso-themecolor:accent1;
711        mso-themeshade:127;}
712span.HTMLPreformattedChar
713        {mso-style-name:"HTML Preformatted Char";
714        mso-style-noshow:yes;
715        mso-style-priority:99;
716        mso-style-unhide:no;
717        mso-style-locked:yes;
718        mso-style-link:"HTML Preformatted";
719        font-family:"Courier New";
720        mso-ascii-font-family:"Courier New";
721        mso-hansi-font-family:"Courier New";
722        mso-bidi-font-family:"Courier New";}
723span.BalloonTextChar
724        {mso-style-name:"Balloon Text Char";
725        mso-style-noshow:yes;
726        mso-style-priority:99;
727        mso-style-unhide:no;
728        mso-style-locked:yes;
729        mso-style-link:"Balloon Text";
730        mso-ansi-font-size:8.0pt;
731        mso-bidi-font-size:8.0pt;
732        font-family:"Tahoma","sans-serif";
733        mso-ascii-font-family:Tahoma;
734        mso-fareast-font-family:"Times New Roman";
735        mso-fareast-theme-font:minor-fareast;
736        mso-hansi-font-family:Tahoma;
737        mso-bidi-font-family:Tahoma;}
738span.SpellE
739        {mso-style-name:"";
740        mso-spl-e:yes;}
741span.GramE
742        {mso-style-name:"";
743        mso-gram-e:yes;}
744.MsoChpDefault
745        {mso-style-type:export-only;
746        mso-default-props:yes;
747        font-size:10.0pt;
748        mso-ansi-font-size:10.0pt;
749        mso-bidi-font-size:10.0pt;}
750@page WordSection1
751        {size:8.5in 11.0in;
752        margin:1.0in 1.0in 1.0in 1.0in;
753        mso-header-margin:.5in;
754        mso-footer-margin:.5in;
755        mso-paper-source:0;}
756div.WordSection1
757        {page:WordSection1;}
758 /* List Definitions */
759 @list l0
760        {mso-list-id:203979460;
761        mso-list-template-ids:88359672;}
762@list l0:level1
763        {mso-level-number-format:bullet;
764        mso-level-text:\F0B7;
765        mso-level-tab-stop:.5in;
766        mso-level-number-position:left;
767        text-indent:-.25in;
768        mso-ansi-font-size:10.0pt;
769        font-family:Symbol;}
770@list l0:level2
771        {mso-level-tab-stop:1.0in;
772        mso-level-number-position:left;
773        text-indent:-.25in;}
774@list l0:level3
775        {mso-level-tab-stop:1.5in;
776        mso-level-number-position:left;
777        text-indent:-.25in;}
778@list l0:level4
779        {mso-level-tab-stop:2.0in;
780        mso-level-number-position:left;
781        text-indent:-.25in;}
782@list l0:level5
783        {mso-level-tab-stop:2.5in;
784        mso-level-number-position:left;
785        text-indent:-.25in;}
786@list l0:level6
787        {mso-level-tab-stop:3.0in;
788        mso-level-number-position:left;
789        text-indent:-.25in;}
790@list l0:level7
791        {mso-level-tab-stop:3.5in;
792        mso-level-number-position:left;
793        text-indent:-.25in;}
794@list l0:level8
795        {mso-level-tab-stop:4.0in;
796        mso-level-number-position:left;
797        text-indent:-.25in;}
798@list l0:level9
799        {mso-level-tab-stop:4.5in;
800        mso-level-number-position:left;
801        text-indent:-.25in;}
802@list l1
803        {mso-list-id:359092647;
804        mso-list-type:hybrid;
805        mso-list-template-ids:1777530928 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
806@list l1:level1
807        {mso-level-tab-stop:none;
808        mso-level-number-position:left;
809        text-indent:-.25in;}
810@list l1:level2
811        {mso-level-tab-stop:1.0in;
812        mso-level-number-position:left;
813        text-indent:-.25in;}
814@list l1:level3
815        {mso-level-tab-stop:1.5in;
816        mso-level-number-position:left;
817        text-indent:-.25in;}
818@list l1:level4
819        {mso-level-tab-stop:2.0in;
820        mso-level-number-position:left;
821        text-indent:-.25in;}
822@list l1:level5
823        {mso-level-tab-stop:2.5in;
824        mso-level-number-position:left;
825        text-indent:-.25in;}
826@list l1:level6
827        {mso-level-tab-stop:3.0in;
828        mso-level-number-position:left;
829        text-indent:-.25in;}
830@list l1:level7
831        {mso-level-tab-stop:3.5in;
832        mso-level-number-position:left;
833        text-indent:-.25in;}
834@list l1:level8
835        {mso-level-tab-stop:4.0in;
836        mso-level-number-position:left;
837        text-indent:-.25in;}
838@list l1:level9
839        {mso-level-tab-stop:4.5in;
840        mso-level-number-position:left;
841        text-indent:-.25in;}
842@list l2
843        {mso-list-id:374699300;
844        mso-list-type:hybrid;
845        mso-list-template-ids:1881540156 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
846@list l2:level1
847        {mso-level-tab-stop:none;
848        mso-level-number-position:left;
849        text-indent:-.25in;}
850@list l3
851        {mso-list-id:656106218;
852        mso-list-type:hybrid;
853        mso-list-template-ids:185874704 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
854@list l3:level1
855        {mso-level-tab-stop:none;
856        mso-level-number-position:left;
857        text-indent:-.25in;}
858@list l3:level2
859        {mso-level-tab-stop:1.0in;
860        mso-level-number-position:left;
861        text-indent:-.25in;}
862@list l3:level3
863        {mso-level-tab-stop:1.5in;
864        mso-level-number-position:left;
865        text-indent:-.25in;}
866@list l3:level4
867        {mso-level-tab-stop:2.0in;
868        mso-level-number-position:left;
869        text-indent:-.25in;}
870@list l3:level5
871        {mso-level-tab-stop:2.5in;
872        mso-level-number-position:left;
873        text-indent:-.25in;}
874@list l3:level6
875        {mso-level-tab-stop:3.0in;
876        mso-level-number-position:left;
877        text-indent:-.25in;}
878@list l3:level7
879        {mso-level-tab-stop:3.5in;
880        mso-level-number-position:left;
881        text-indent:-.25in;}
882@list l3:level8
883        {mso-level-tab-stop:4.0in;
884        mso-level-number-position:left;
885        text-indent:-.25in;}
886@list l3:level9
887        {mso-level-tab-stop:4.5in;
888        mso-level-number-position:left;
889        text-indent:-.25in;}
890@list l4
891        {mso-list-id:734669460;
892        mso-list-type:hybrid;
893        mso-list-template-ids:1215081880 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
894@list l4:level1
895        {mso-level-tab-stop:none;
896        mso-level-number-position:left;
897        text-indent:-.25in;}
898@list l4:level2
899        {mso-level-tab-stop:1.0in;
900        mso-level-number-position:left;
901        text-indent:-.25in;}
902@list l4:level3
903        {mso-level-tab-stop:1.5in;
904        mso-level-number-position:left;
905        text-indent:-.25in;}
906@list l4:level4
907        {mso-level-tab-stop:2.0in;
908        mso-level-number-position:left;
909        text-indent:-.25in;}
910@list l4:level5
911        {mso-level-tab-stop:2.5in;
912        mso-level-number-position:left;
913        text-indent:-.25in;}
914@list l4:level6
915        {mso-level-tab-stop:3.0in;
916        mso-level-number-position:left;
917        text-indent:-.25in;}
918@list l4:level7
919        {mso-level-tab-stop:3.5in;
920        mso-level-number-position:left;
921        text-indent:-.25in;}
922@list l4:level8
923        {mso-level-tab-stop:4.0in;
924        mso-level-number-position:left;
925        text-indent:-.25in;}
926@list l4:level9
927        {mso-level-tab-stop:4.5in;
928        mso-level-number-position:left;
929        text-indent:-.25in;}
930@list l5
931        {mso-list-id:919948450;
932        mso-list-type:hybrid;
933        mso-list-template-ids:-1587136908 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
934@list l5:level1
935        {mso-level-tab-stop:none;
936        mso-level-number-position:left;
937        text-indent:-.25in;}
938@list l5:level2
939        {mso-level-tab-stop:1.0in;
940        mso-level-number-position:left;
941        text-indent:-.25in;}
942@list l5:level3
943        {mso-level-tab-stop:1.5in;
944        mso-level-number-position:left;
945        text-indent:-.25in;}
946@list l5:level4
947        {mso-level-tab-stop:2.0in;
948        mso-level-number-position:left;
949        text-indent:-.25in;}
950@list l5:level5
951        {mso-level-tab-stop:2.5in;
952        mso-level-number-position:left;
953        text-indent:-.25in;}
954@list l5:level6
955        {mso-level-tab-stop:3.0in;
956        mso-level-number-position:left;
957        text-indent:-.25in;}
958@list l5:level7
959        {mso-level-tab-stop:3.5in;
960        mso-level-number-position:left;
961        text-indent:-.25in;}
962@list l5:level8
963        {mso-level-tab-stop:4.0in;
964        mso-level-number-position:left;
965        text-indent:-.25in;}
966@list l5:level9
967        {mso-level-tab-stop:4.5in;
968        mso-level-number-position:left;
969        text-indent:-.25in;}
970@list l6
971        {mso-list-id:1035230400;
972        mso-list-type:hybrid;
973        mso-list-template-ids:-191352120 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
974@list l6:level1
975        {mso-level-tab-stop:none;
976        mso-level-number-position:left;
977        text-indent:-.25in;}
978@list l6:level2
979        {mso-level-number-format:alpha-lower;
980        mso-level-tab-stop:none;
981        mso-level-number-position:left;
982        text-indent:-.25in;}
983@list l6:level3
984        {mso-level-tab-stop:1.5in;
985        mso-level-number-position:left;
986        text-indent:-.25in;}
987@list l6:level4
988        {mso-level-tab-stop:2.0in;
989        mso-level-number-position:left;
990        text-indent:-.25in;}
991@list l6:level5
992        {mso-level-tab-stop:2.5in;
993        mso-level-number-position:left;
994        text-indent:-.25in;}
995@list l6:level6
996        {mso-level-tab-stop:3.0in;
997        mso-level-number-position:left;
998        text-indent:-.25in;}
999@list l6:level7
1000        {mso-level-tab-stop:3.5in;
1001        mso-level-number-position:left;
1002        text-indent:-.25in;}
1003@list l6:level8
1004        {mso-level-tab-stop:4.0in;
1005        mso-level-number-position:left;
1006        text-indent:-.25in;}
1007@list l6:level9
1008        {mso-level-tab-stop:4.5in;
1009        mso-level-number-position:left;
1010        text-indent:-.25in;}
1011@list l7
1012        {mso-list-id:1092893336;
1013        mso-list-type:hybrid;
1014        mso-list-template-ids:678328898 1814840374 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1015@list l7:level1
1016        {mso-level-number-format:alpha-lower;
1017        mso-level-tab-stop:none;
1018        mso-level-number-position:left;
1019        margin-left:1.0in;
1020        text-indent:-.25in;}
1021@list l8
1022        {mso-list-id:1115830170;
1023        mso-list-type:hybrid;
1024        mso-list-template-ids:1445361610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1025@list l8:level1
1026        {mso-level-tab-stop:none;
1027        mso-level-number-position:left;
1028        text-indent:-.25in;}
1029@list l8:level2
1030        {mso-level-tab-stop:1.0in;
1031        mso-level-number-position:left;
1032        text-indent:-.25in;}
1033@list l8:level3
1034        {mso-level-tab-stop:1.5in;
1035        mso-level-number-position:left;
1036        text-indent:-.25in;}
1037@list l8:level4
1038        {mso-level-tab-stop:2.0in;
1039        mso-level-number-position:left;
1040        text-indent:-.25in;}
1041@list l8:level5
1042        {mso-level-tab-stop:2.5in;
1043        mso-level-number-position:left;
1044        text-indent:-.25in;}
1045@list l8:level6
1046        {mso-level-tab-stop:3.0in;
1047        mso-level-number-position:left;
1048        text-indent:-.25in;}
1049@list l8:level7
1050        {mso-level-tab-stop:3.5in;
1051        mso-level-number-position:left;
1052        text-indent:-.25in;}
1053@list l8:level8
1054        {mso-level-tab-stop:4.0in;
1055        mso-level-number-position:left;
1056        text-indent:-.25in;}
1057@list l8:level9
1058        {mso-level-tab-stop:4.5in;
1059        mso-level-number-position:left;
1060        text-indent:-.25in;}
1061@list l9
1062        {mso-list-id:1162892763;
1063        mso-list-type:hybrid;
1064        mso-list-template-ids:2091276960 -1984140816 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1065@list l9:level1
1066        {mso-level-number-format:alpha-lower;
1067        mso-level-tab-stop:none;
1068        mso-level-number-position:left;
1069        margin-left:1.0in;
1070        text-indent:-.25in;}
1071@list l10
1072        {mso-list-id:1323200535;
1073        mso-list-type:hybrid;
1074        mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1075@list l10:level1
1076        {mso-level-number-format:alpha-lower;
1077        mso-level-tab-stop:none;
1078        mso-level-number-position:left;
1079        margin-left:1.0in;
1080        text-indent:-.25in;}
1081@list l11
1082        {mso-list-id:1326516832;
1083        mso-list-type:hybrid;
1084        mso-list-template-ids:1433942448 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1085@list l11:level1
1086        {mso-level-tab-stop:none;
1087        mso-level-number-position:left;
1088        text-indent:-.25in;}
1089@list l11:level2
1090        {mso-level-tab-stop:1.0in;
1091        mso-level-number-position:left;
1092        text-indent:-.25in;}
1093@list l11:level3
1094        {mso-level-tab-stop:1.5in;
1095        mso-level-number-position:left;
1096        text-indent:-.25in;}
1097@list l11:level4
1098        {mso-level-tab-stop:2.0in;
1099        mso-level-number-position:left;
1100        text-indent:-.25in;}
1101@list l11:level5
1102        {mso-level-tab-stop:2.5in;
1103        mso-level-number-position:left;
1104        text-indent:-.25in;}
1105@list l11:level6
1106        {mso-level-tab-stop:3.0in;
1107        mso-level-number-position:left;
1108        text-indent:-.25in;}
1109@list l11:level7
1110        {mso-level-tab-stop:3.5in;
1111        mso-level-number-position:left;
1112        text-indent:-.25in;}
1113@list l11:level8
1114        {mso-level-tab-stop:4.0in;
1115        mso-level-number-position:left;
1116        text-indent:-.25in;}
1117@list l11:level9
1118        {mso-level-tab-stop:4.5in;
1119        mso-level-number-position:left;
1120        text-indent:-.25in;}
1121@list l12
1122        {mso-list-id:1453328047;
1123        mso-list-type:hybrid;
1124        mso-list-template-ids:768896778 -756651182 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1125@list l12:level1
1126        {mso-level-number-format:alpha-lower;
1127        mso-level-tab-stop:none;
1128        mso-level-number-position:left;
1129        margin-left:1.0in;
1130        text-indent:-.25in;
1131        mso-ansi-font-weight:normal;}
1132@list l13
1133        {mso-list-id:1602683002;
1134        mso-list-type:hybrid;
1135        mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1136@list l13:level1
1137        {mso-level-tab-stop:none;
1138        mso-level-number-position:left;
1139        text-indent:-.25in;}
1140@list l13:level2
1141        {mso-level-number-format:alpha-lower;
1142        mso-level-tab-stop:none;
1143        mso-level-number-position:left;
1144        text-indent:-.25in;}
1145@list l13:level3
1146        {mso-level-tab-stop:1.5in;
1147        mso-level-number-position:left;
1148        text-indent:-.25in;}
1149@list l13:level4
1150        {mso-level-tab-stop:2.0in;
1151        mso-level-number-position:left;
1152        text-indent:-.25in;}
1153@list l13:level5
1154        {mso-level-tab-stop:2.5in;
1155        mso-level-number-position:left;
1156        text-indent:-.25in;}
1157@list l13:level6
1158        {mso-level-tab-stop:3.0in;
1159        mso-level-number-position:left;
1160        text-indent:-.25in;}
1161@list l13:level7
1162        {mso-level-tab-stop:3.5in;
1163        mso-level-number-position:left;
1164        text-indent:-.25in;}
1165@list l13:level8
1166        {mso-level-tab-stop:4.0in;
1167        mso-level-number-position:left;
1168        text-indent:-.25in;}
1169@list l13:level9
1170        {mso-level-tab-stop:4.5in;
1171        mso-level-number-position:left;
1172        text-indent:-.25in;}
1173@list l14
1174        {mso-list-id:1669404025;
1175        mso-list-type:hybrid;
1176        mso-list-template-ids:-879317700 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1177@list l14:level1
1178        {mso-level-number-format:alpha-lower;
1179        mso-level-tab-stop:none;
1180        mso-level-number-position:left;
1181        margin-left:1.0in;
1182        text-indent:-.25in;
1183        mso-ansi-font-weight:normal;}
1184@list l15
1185        {mso-list-id:1988123269;
1186        mso-list-type:hybrid;
1187        mso-list-template-ids:176320334 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1188@list l15:level1
1189        {mso-level-tab-stop:none;
1190        mso-level-number-position:left;
1191        text-indent:-.25in;}
1192@list l15:level2
1193        {mso-level-tab-stop:1.0in;
1194        mso-level-number-position:left;
1195        text-indent:-.25in;}
1196@list l15:level3
1197        {mso-level-tab-stop:1.5in;
1198        mso-level-number-position:left;
1199        text-indent:-.25in;}
1200@list l15:level4
1201        {mso-level-tab-stop:2.0in;
1202        mso-level-number-position:left;
1203        text-indent:-.25in;}
1204@list l15:level5
1205        {mso-level-tab-stop:2.5in;
1206        mso-level-number-position:left;
1207        text-indent:-.25in;}
1208@list l15:level6
1209        {mso-level-tab-stop:3.0in;
1210        mso-level-number-position:left;
1211        text-indent:-.25in;}
1212@list l15:level7
1213        {mso-level-tab-stop:3.5in;
1214        mso-level-number-position:left;
1215        text-indent:-.25in;}
1216@list l15:level8
1217        {mso-level-tab-stop:4.0in;
1218        mso-level-number-position:left;
1219        text-indent:-.25in;}
1220@list l15:level9
1221        {mso-level-tab-stop:4.5in;
1222        mso-level-number-position:left;
1223        text-indent:-.25in;}
1224@list l16
1225        {mso-list-id:2029942403;
1226        mso-list-type:hybrid;
1227        mso-list-template-ids:-1051437922 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1228@list l16:level1
1229        {mso-level-tab-stop:none;
1230        mso-level-number-position:left;
1231        text-indent:-.25in;}
1232@list l16:level2
1233        {mso-level-tab-stop:1.0in;
1234        mso-level-number-position:left;
1235        text-indent:-.25in;}
1236@list l16:level3
1237        {mso-level-tab-stop:1.5in;
1238        mso-level-number-position:left;
1239        text-indent:-.25in;}
1240@list l16:level4
1241        {mso-level-tab-stop:2.0in;
1242        mso-level-number-position:left;
1243        text-indent:-.25in;}
1244@list l16:level5
1245        {mso-level-tab-stop:2.5in;
1246        mso-level-number-position:left;
1247        text-indent:-.25in;}
1248@list l16:level6
1249        {mso-level-tab-stop:3.0in;
1250        mso-level-number-position:left;
1251        text-indent:-.25in;}
1252@list l16:level7
1253        {mso-level-tab-stop:3.5in;
1254        mso-level-number-position:left;
1255        text-indent:-.25in;}
1256@list l16:level8
1257        {mso-level-tab-stop:4.0in;
1258        mso-level-number-position:left;
1259        text-indent:-.25in;}
1260@list l16:level9
1261        {mso-level-tab-stop:4.5in;
1262        mso-level-number-position:left;
1263        text-indent:-.25in;}
1264ol
1265        {margin-bottom:0in;}
1266ul
1267        {margin-bottom:0in;}
1268-->
1269</style>
1270<!--[if gte mso 10]>
1271<style>
1272 /* Style Definitions */
1273 table.MsoNormalTable
1274        {mso-style-name:"Table Normal";
1275        mso-tstyle-rowband-size:0;
1276        mso-tstyle-colband-size:0;
1277        mso-style-noshow:yes;
1278        mso-style-priority:99;
1279        mso-style-qformat:yes;
1280        mso-style-parent:"";
1281        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1282        mso-para-margin:0in;
1283        mso-para-margin-bottom:.0001pt;
1284        mso-pagination:widow-orphan;
1285        font-size:10.0pt;
1286        font-family:"Times New Roman","serif";}
1287</style>
1288<![endif]-->
1289<link href=gsasIIfav.png rel="SHORTCUT ICON">
1290<!--[if gte mso 9]><xml>
1291 <o:shapedefaults v:ext="edit" spidmax="9218"/>
1292</xml><![endif]--><!--[if gte mso 9]><xml>
1293 <o:shapelayout v:ext="edit">
1294  <o:idmap v:ext="edit" data="1"/>
1295 </o:shapelayout></xml><![endif]-->
1296</head>
1297
1298<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1299
1300<div class=WordSection1>
1301
1302<h1><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
1303 o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f"
1304 stroked="f">
1305 <v:stroke joinstyle="miter"/>
1306 <v:formulas>
1307  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1308  <v:f eqn="sum @0 1 0"/>
1309  <v:f eqn="sum 0 0 @1"/>
1310  <v:f eqn="prod @2 1 2"/>
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1318  <v:f eqn="sum @10 21600 0"/>
1319 </v:formulas>
1320 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1321 <o:lock v:ext="edit" aspectratio="t"/>
1322</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1038" type="#_x0000_t75"
1323 alt="GSAS-II logo" style='position:absolute;margin-left:56pt;margin-top:0;
1324 width:96pt;height:96pt;z-index:1;visibility:visible;mso-wrap-style:square;
1325 mso-wrap-distance-left:0;mso-wrap-distance-top:0;mso-wrap-distance-right:0;
1326 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1327 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1328 mso-position-vertical-relative:line' o:allowoverlap="f">
1329 <v:imagedata src="gsas2logo.png"/>
1330 <w:wrap type="square" anchory="line"/>
1331</v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png
1332align=right alt="GSAS-II logo" v:shapes="Picture_x0020_2"><![endif]><span
1333style='mso-fareast-font-family:"Times New Roman"'>Help for GSAS-II<o:p></o:p></span></h1>
1334
1335<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1336is where to find help on various GSAS-II windows and plots. Note that GSAS-II
1337operates with three windows: the main <a href="#Data_tree">GSAS-II data tree</a>
1338window, which provides a hierarchical view of the current project; the <a
1339href="#Data_Frame">GSAS-II data editing</a> window, which shows the contents of
1340a particular section of the project, where values can be examined and changed;
1341and the <a href="#Plots">GSAS-II Plots</a> window, which shows graphical
1342representations of the results. <o:p></o:p></span></p>
1343
1344<div class=MsoNormal align=center style='text-align:center'><span
1345style='mso-fareast-font-family:"Times New Roman"'>
1346
1347<hr size=2 width="100%" align=center>
1348
1349</span></div>
1350
1351<div class=MsoNormal align=center style='text-align:center'><span
1352style='mso-fareast-font-family:"Times New Roman"'>
1353
1354<hr size=2 width="100%" align=center>
1355
1356</span></div>
1357
1358<h2><a name="Data_tree"><span style='mso-fareast-font-family:"Times New Roman"'>1.
1359GSAS-II data tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h2>
1360
1361<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1362is a hierarchical view of the data items in your GSAS-II project (name.gpx).
1363Clicking on any item in the window opens a view where information in that item
1364can be viewed or edited. For example, the <a href="#Sample_Parameters">&quot;Sample
1365Parameters&quot;</a> item contains information about how data were collected,
1366such as the sample temperature <a href="#Sample_Parameters">(see below)</a>. <o:p></o:p></span></p>
1367
1368<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
1369
1370<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1371menus associated with this window provide access to many features of GSAS-II,
1372as outlined below: <o:p></o:p></span></p>
1373
1374<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
1375style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1376style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1377&#8216;<b style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211;</p>
1378
1379<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1380auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1381style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1382style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1383style='mso-bidi-font-weight:normal'>Open project&#8230;</b> - Open a previously
1384saved GSAS-II project file (name.gpx). If you currently have a project file
1385open, you are asked if it is OK to over write it; Cancel will cancel the
1386process. <b style='mso-bidi-font-weight:normal'>NB</b>: you may open a backup <span
1387class=SpellE>gpx</span> file (e.g. name.bak3.gpx) to recover a previous version
1388of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>&#8230;
1389to e.g. name.gpx to overwrite the current version. Otherwise you may get
1390backups of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p>
1391
1392<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1393auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1394style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1395style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1396style='mso-bidi-font-weight:normal'>Save project</b> &#8211; Save the current
1397project. If a file name is shown after &#8216;Loaded <span class=GramE>Data:&#8217;<span
1398style='mso-fareast-font-family:"Times New Roman"'>,</span></span><span
1399style='mso-fareast-font-family:"Times New Roman"'> it will be saved there.
1400Otherwise, you will be prompted for a new name in a file dialog (you may change
1401directory as well). If the file exists, you will be asked if it OK to
1402overwrite.</span></p>
1403
1404<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1405auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1408style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Save
1409As&#8230;</span></b><span style='mso-fareast-font-family:"Times New Roman"'> -
1410Save the current project to a new file. A file dialog will be shown to enter
1411the name (and change directory if desired). If the file exists, you will be
1412asked if it OK to overwrite.</span></p>
1413
1414<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1415auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1416style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1417style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1418style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Close
1419project</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
1420&#8211; Close the current project; you will be asked if you want to save it
1421first.</span></p>
1422
1423<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1424auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1425style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1426style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1427style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Exit</span></b><span
1428style='mso-fareast-font-family:"Times New Roman"'> &#8211; Exit the GSAS-II
1429program; if there is a current project you will be asked if you want to save it
1430first. Pressing the red X in the upper right (Windows) also exits (no save
1431option) GSAS-II; useful for escaping from GSAS-II if needed.</span></p>
1432
1433<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
1434style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1435style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1436&#8216;<b style='mso-bidi-font-weight:normal'>Data</b>&#8217; &#8211; </p>
1437
1438<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1439auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1440style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1441style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1442style='mso-bidi-font-weight:normal'>Read powder data&#8230;</b> - Read in
1443powder diffraction patterns (multiple patterns can be selected). GSAS-II can
1444read most of the old GSAS powder format files with the position in <span
1445class=SpellE>centidegrees</span> 2-theta. It can also read &#8220;<span
1446class=SpellE>xye</span>&#8221; format files used by <span class=SpellE>topas</span>
1447where the position is in degrees 2-theta. As each file is read, an old GSAS
1448style &#8220;instrument parameter file&#8221; is searched for; if not found a <span
1449class=SpellE>CuK</span><span style='font-family:Symbol'>a</span> laboratory
1450data set is assumed. </p>
1451
1452<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1453auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1454style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1455style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1456style='mso-bidi-font-weight:normal'>Read image data&#8230;</b> - Read in 2-D
1457powder diffraction images (multiple patterns can be selected). GSAS-II can read
1458many different image file formats including MAR345 files, Quantum ADSC files,
1459and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these
1460formats have data fields that should contain relevant information for the
1461exposure (e.g. wavelength), these are rarely filled in correctly by the data
1462acquisition software. Thus, you should have separately noted this information
1463as it will be needed</p>
1464
1465<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1466auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1467style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1468style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1469style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks&#8230;</b> - Read
1470in a list of powder pattern peak positions as either a d-spacing table or a set
1471of 2<span style='font-family:Symbol'>Q</span> positions; these can be used in
1472GSAS-II powder pattern indexing. </p>
1473
1474<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1475auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1476style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1477style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1478style='mso-bidi-font-weight:normal'>Read single crystal data&#8230;</b> - </p>
1479
1480<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1481auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1482style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1483style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1484style='mso-bidi-font-weight:normal'>Sum powder data</b> - </p>
1485
1486<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1487auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1488style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
1489style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1490style='mso-bidi-font-weight:normal'>Sum image data</b> - </p>
1491
1492<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1493auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1494style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
1495style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1496style='mso-bidi-font-weight:normal'>Add phase</b> - </p>
1497
1498<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1499auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1500style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
1501style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1502style='mso-bidi-font-weight:normal'>Delete phase</b> - </p>
1503
1504<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1505auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1506style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
1507style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1508</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Rename
1509data</b> - </p>
1510
1511<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1512auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1513style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
1514style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1515</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
1516data</b> - </p>
1517
1518<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
1519style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1520style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1521&#8216;<b style='mso-bidi-font-weight:normal'>Calculate</b>&#8217; &#8211; </p>
1522
1523<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1524auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1525style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1526style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1527style='mso-bidi-font-weight:normal'>Make new PDFs</b> - </p>
1528
1529<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1530auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1531style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1532style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1533style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b>
1534- </p>
1535
1536<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1537auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1538style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1539style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1540style='mso-bidi-font-weight:normal'>Refine</b> - </p>
1541
1542<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1543auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1544style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1545style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1546style='mso-bidi-font-weight:normal'>Sequential refine</b> - </p>
1547
1548<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1549auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1550style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1551style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1552style='mso-bidi-font-weight:normal'>Solve</b> - </p>
1553
1554<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
1555style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1556style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1557&#8216;<b style='mso-bidi-font-weight:normal'>Import</b>&#8217; &#8211; </p>
1558
1559<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1560auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1561style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1562style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1563style='mso-bidi-font-weight:normal'>Import GSAS Exp phase&#8230;</b> - </p>
1564
1565<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1566auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1567style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1568style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1569style='mso-bidi-font-weight:normal'>Import PDB phase&#8230;</b> - </p>
1570
1571<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1572auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1573style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1574style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1575style='mso-bidi-font-weight:normal'>Import CIF phase&#8230;</b> - </p>
1576
1577<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1578auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1579style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1580style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1581style='mso-bidi-font-weight:normal'>Import HKLs&#8230;</b> - </p>
1582
1583<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo1'><![if !supportLists]><span
1584style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1585style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1586&#8216;<b style='mso-bidi-font-weight:normal'>Export</b>&#8217; &#8211;</p>
1587
1588<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1589auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1590style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1591style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1592style='mso-bidi-font-weight:normal'>Export Powder Patterns&#8230;</b> - </p>
1593
1594<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1595auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1596style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1597style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1598style='mso-bidi-font-weight:normal'>Export All Peak Lists&#8230;</b> - </p>
1599
1600<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1601auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1602style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1603style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1604style='mso-bidi-font-weight:normal'>Export HKLs&#8230;</b> - </p>
1605
1606<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1607auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1608style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1609style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1610style='mso-bidi-font-weight:normal'>Export PDF&#8230;</b> - </p>
1611
1612<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1613auto;text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1614style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1615style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1616style='mso-bidi-font-weight:normal'>Export Phase&#8230;</b> - </p>
1617
1618<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
1619text-indent:-.25in;mso-list:l6 level2 lfo1'><![if !supportLists]><span
1620style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
1621style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1622style='mso-bidi-font-weight:normal'>Export CIF&#8230;</b> - </p>
1623
1624<div class=MsoNormal align=center style='text-align:center'><span
1625style='mso-fareast-font-family:"Times New Roman"'>
1626
1627<hr size=2 width="100%" align=center>
1628
1629</span></div>
1630
1631<div class=MsoNormal align=center style='text-align:center'><span
1632style='mso-fareast-font-family:"Times New Roman"'>
1633
1634<hr size=2 width="100%" align=center>
1635
1636</span></div>
1637
1638<h2><a name="Data_Frame"><span style='mso-fareast-font-family:"Times New Roman"'>2.
1639GSAS-II Data Editing Window</span></a><span style='mso-fareast-font-family:
1640"Times New Roman"'><o:p></o:p></span></h2>
1641
1642<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Different
1643information is displayed in the Data Editing Window, depending on which section
1644of the <a href="#Data_tree">data tree</a> is selected. For example, clicking on
1645the &quot;Notebook&quot; entry of the tree brings up the Notebook editing
1646window described below. <o:p></o:p></span></p>
1647
1648<h4><a name=Notebook><span style='mso-fareast-font-family:"Times New Roman"'>Notebook</span></a><span
1649style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
1650
1651<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1652window provides a place for you to enter whatever text commentary you wish.
1653Each time you enter this window, a date/time entry is provided for you. A
1654possibly useful technique is to select a portion of the console window after a
1655refinement completes (it will contain refinement results with residuals, new
1656values &amp; <span class=SpellE>esds</span>) and paste it into this Notebook
1657window so it becomes a part of your project file.<o:p></o:p></span></p>
1658
1659<h4><a name=Controls><span style='mso-fareast-font-family:"Times New Roman"'>Controls</span></a><span
1660style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
1661
1662<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1663window provides the main controls for the major calculations in GSAS-II. At
1664present only Refinement Controls are presented. <o:p></o:p></span></p>
1665
1666<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Two
1667of the main refinement tools are the <span class=SpellE><span class=GramE>fortran</span></span>
1668MINPACK <span class=SpellE>lmdif</span> and <span class=SpellE>lmder</span>
1669algorithms wrapped in python as provided in the <span class=SpellE>Scipy</span>
1670package and a third one is a python version utilizing only the <span
1671class=SpellE>numpy</span> package. The purpose is to </span>minimize the sum of
1672the squares of M<span style='mso-fareast-font-family:"Times New Roman"'>
1673nonlinear functions in N variables by a modification of the <span class=SpellE>Levenberg</span>-Marquardt
1674algorithm. The <span class=SpellE>lmdif</span> and <span class=SpellE>lmder</span>
1675routines were written by </span>Burton S. <span class=SpellE>Garbow</span>,
1676Kenneth E. <span class=SpellE>Hillstrom</span>, <span class=GramE>Jorge</span>
1677J. <span class=GramE>More (Argonne National Laboratory, 1980).</span> The
1678python/numpy version was developed by us based on the material in Numerical
1679Recipes (Press, Flannery, <span class=SpellE><span class=GramE>Teulosky</span></span>
1680&amp; <span class=SpellE>Vetterling</span>) for the <span class=SpellE>Levenberg</span>-Marquardt
1681algorithm.<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
1682
1683<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
1684
1685<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1686style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1687style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1688style='mso-fareast-font-family:"Times New Roman"'>Select whether the refinement
1689uses &#8216;analytic <span class=SpellE>Jacobian</span>&#8217;, &#8216;analytic
1690Hessian&#8217; or &#8216;numeric&#8217; derivatives. The last is slower and
1691perhaps a bit less accurate, but may be needed if the analytic functions are
1692not fully developed. The <span class=SpellE>Jacobian</span> matrix is shaped N
1693x M (parameters x observations) and is much larger than the Hessian matrix
1694which is shaped M x M (parameters x parameters). Generally use &#8216;analytic
1695Hessian&#8217; for routine work.<o:p></o:p></span></p>
1696
1697<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1698style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1699style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1700style='mso-fareast-font-family:"Times New Roman"'>Select &#8216;Min
1701delta-M/M&#8217; for convergence; the refinement will stop when the change in
1702the minimization function is less than this value. Set Min delta-M/M = 1.0 to
1703force just a single cycle to be performed. A value less than 10<sup>-4</sup>
1704(the default) generally gives no better result. The allowed range is 10<sup>-9</sup>
1705to 1.0.<o:p></o:p></span></p>
1706
1707<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1708style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1709style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1710style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
1711Jacobean&#8217; is chosen then select &#8216;Initial shift factor&#8217; for
1712the first cycle of refinement. This value is modified by the least squares
1713routine. The allowed range is 10<sup>-5</sup> to 100. Smaller values may be
1714needed if your initial <span class=GramE>refinement</span> trials immediately
1715diverge, however make sure your starting parameter values are
1716&#8216;reasonable&#8217;. The selected default (=1.0) normally gives good
1717performance.<o:p></o:p></span></p>
1718
1719<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1720style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1721style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1722style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
1723Hessian&#8217; is chosen then select &#8216;Max cycles&#8217;, the maximum
1724number of least squares cycles to be performed. Choices are given in the pull
1725down selection; the default is 3 cycles.<o:p></o:p></span></p>
1726
1727<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1728style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1729style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1730style='mso-fareast-font-family:"Times New Roman"'>Select data for sequential
1731refinement; the data sets may be done in &#8216;reverse order&#8217;. <o:p></o:p></span></p>
1732
1733<h4><span style='mso-fareast-font-family:"Times New Roman"'>Covariance<o:p></o:p></span></h4>
1734
1735<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1736window is blank; the GSASII Plots window &#8216;<a href="#Covariance">Covariance&#8217;</a>
1737shows a graphical representation of the variance-covariance matrix <o:p></o:p></span></p>
1738
1739<h4><a name=Constraints><span style='mso-fareast-font-family:"Times New Roman"'>Constraints<o:p></o:p></span></a></h4>
1740
1741<span style='mso-bookmark:Constraints'></span>
1742
1743<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1744window shows the constraints to be used in a refinement. It is organized into
1745three tabbed pages. &#8216;Phase constraints&#8217; contain those involving
1746parameters that describe aspects of the crystalline phases to be used in the
1747refinement (e.g. atom coordinates, thermal motion and site fraction
1748parameters). &#8216;Histogram/Phase constraints&#8217; are those which describe
1749aspects of the pattern that depend on both the phase and the data set used in
1750the refinement (e.g. </span><span style='font-family:Symbol;mso-fareast-font-family:
1751"Times New Roman"'>m</span><span style='mso-fareast-font-family:"Times New Roman"'>strain
1752and crystallite size parameters). &#8216;Histogram constraints&#8217; are those
1753that depend only on the data set (e.g. profile coefficients U<span class=GramE>,V,W,X</span>
1754and Y).<o:p></o:p></span></p>
1755
1756<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
1757
1758<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo3'><![if !supportLists]><span
1759style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1760style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1761style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
1762parameter types you wish to constrain. Each will have the same possibilities in
1763the &#8216;Edit menu.<o:p></o:p></span></p>
1764
1765<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo3'><![if !supportLists]><span
1766style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1767style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1768style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
1769style='mso-bidi-font-weight:normal'>Edit</b>&#8217; &#8211; <o:p></o:p></span></p>
1770
1771<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1772auto;text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
1773style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1774style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1775class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
1776"Times New Roman"'>Add</span></b></span><b style='mso-bidi-font-weight:normal'><span
1777style='mso-fareast-font-family:"Times New Roman"'> Hold</span></b><span
1778style='mso-fareast-font-family:"Times New Roman"'> &#8211; select a parameter
1779that you wish to remain fixed although other parameters of the same type may be
1780selected as a group for refinement. For example, if the space group for a phase
1781has a polar axis (e.g. the b-axis in P2<sub>1</sub>), then one atom y-parameter
1782is arbitrary and should be selected for a Hold to keep the structure from
1783drifting up or down the y-axis during refinement. If selected, a dialog box
1784will appear showing the list of available parameters; select one and then OK to
1785implement it, Cancel will cancel the operation. The held parameter will be
1786shown in the constraint window with the keyword &#8216;FIXED&#8217;. A Delete
1787button can be used to remove it.<o:p></o:p></span></p>
1788
1789<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1790auto;text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
1791style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1792style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1793style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
1794equivalence</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
1795&#8211; select a list of parameters that should have the same value (possibly
1796with a non-unitary multiplier for some). Examples are a list of atoms with the
1797same thermal motion <span class=SpellE>Uiso</span>, sets of profile
1798coefficients U<span class=GramE>,V,W</span> across multiple data sets. If
1799selected, a dialog box will appear with a list of the available parameters.
1800Select one and press OK; a second dialog box will appear with only those
1801parameters that can be made equivalent to the first one. Choose those and press
1802OK. Cancel in either dialog will cancel the operation. The equivalenced
1803parameters will show as an equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0;
1804usually M1=1.0 and M2=-1.0, but can be changed via the &#8216;Edit&#8217;
1805button. The keyword &#8216;EQUIV&#8217; marks it as <span class=GramE>an
1806equivalence</span>. A Delete button can be used to remove it.<o:p></o:p></span></p>
1807
1808<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1809auto;text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
1810style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1811style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1812style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
1813constraint</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
1814&#8211; select a list of parameters whose sum (with possible non-unitary
1815multipliers) is fixed. For example, the sum of site fractions for atoms on the
1816same site could be fixed to unity. If selected, a dialog box will appear with a
1817list of the available parameters. Select one and press OK; a second dialog box
1818will appear with only those parameters that can be used in a constraint with
1819the first one. Choose those and press OK. Cancel in either dialog will cancel
1820the operation. The equivalenced parameters will show as an equation of the form
1821M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+&#8230;=C; the
1822multipliers M1, <span class=GramE>M2, &#8230;</span> and C can be changed via
1823the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a
1824constraint. A Delete button can be used to remove it.<o:p></o:p></span></p>
1825
1826<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
1827text-indent:-.25in;mso-list:l13 level2 lfo3'><![if !supportLists]><span
1828style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1829style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1830style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
1831function</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
1832&#8211; this is very similar the &#8220;Add constraint&#8221; type except that
1833the result of the sum can be varied in the refinement. The keyword
1834&#8216;FUNCT&#8217; marks it as a function; the &#8216;Refine?&#8217; box
1835indicates your choice to refine the result of the sum. A Delete button can be
1836used to remove it.<o:p></o:p></span></p>
1837
1838<h4><a name=Restraints><span style='mso-fareast-font-family:"Times New Roman"'>Restraints</span></a><span
1839style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
1840
1841<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1842window... <o:p></o:p></span></p>
1843
1844<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
1845
1846<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1847style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1848style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1849style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
1850style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <b
1851style='mso-bidi-font-weight:normal'>Copy</b> - this copies the limits shown to
1852other selected powder patterns. If used, a dialog box (Copy Limits) will appear
1853showing the list of available powder patterns, you can copy the limits to any
1854or all of them; select &#8216;All&#8217; to copy them to all patterns. Then
1855select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to cancel the
1856operation.<o:p></o:p></span></p>
1857
1858<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1859style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1860style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1861style='mso-fareast-font-family:"Times New Roman"'>You can change <span
1862class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the
1863&#8216;changed&#8217; row as needed. Use the mouse to select the value to be
1864changed (the background on the box will be blue or have a black border or a
1865vertical bar will appear in the value), then enter the new value and press
1866Enter or click the mouse elsewhere in the Background window. This will set the
1867new value.<o:p></o:p></span></p>
1868
1869<h4><span style='mso-fareast-font-family:"Times New Roman"'>Texture Control
1870Window<o:p></o:p></span></h4>
1871
1872<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1873window... <o:p></o:p></span></p>
1874
1875<h4><span style='mso-fareast-font-family:"Times New Roman"'>Image Masks<o:p></o:p></span></h4>
1876
1877<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1878window... <o:p></o:p></span></p>
1879
1880<h4><span style='mso-fareast-font-family:"Times New Roman"'>Atoms Control
1881Window<o:p></o:p></span></h4>
1882
1883<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1884window... <o:p></o:p></span></p>
1885
1886<h3><span style='mso-fareast-font-family:"Times New Roman"'>Diffraction Data
1887Control Window<o:p></o:p></span></h3>
1888
1889<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1890window... <o:p></o:p></span></p>
1891
1892<h3><span style='mso-fareast-font-family:"Times New Roman"'>Draw Atoms Control
1893Window<o:p></o:p></span></h3>
1894
1895<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1896window... <o:p></o:p></span></p>
1897
1898<h3><span style='mso-fareast-font-family:"Times New Roman"'>Pawley Control
1899Window<o:p></o:p></span></h3>
1900
1901<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1902window... <o:p></o:p></span></p>
1903
1904<h3><a name=Images><span style='mso-fareast-font-family:"Times New Roman"'>Images
1905Control<o:p></o:p></span></a></h3>
1906
1907<span style='mso-bookmark:Images'></span>
1908
1909<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1910window... <o:p></o:p></span></p>
1911
1912<h3><span style='mso-fareast-font-family:"Times New Roman"'>PDF Controls
1913Control Window<o:p></o:p></span></h3>
1914
1915<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1916window... <o:p></o:p></span></p>
1917
1918<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
1919
1920<h3>Phase Windows</h3>
1921
1922<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>When
1923a phase is selected from the <a href="#Data_tree">data tree</a>, parameters are
1924shown for that selected phase in a tabbed window. Clicking on the tab raises
1925the windows listed below. Each tab is identified by the underlined phrase in
1926the following:<o:p></o:p></span></p>
1927
1928<h4><a name=General><u>General</u> Phase Parameters</a></h4>
1929
1930<span style='mso-bookmark:General'></span>
1931
1932<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1933gives overall parameters describing the phase such as the name, space group,
1934the unit cell parameters and overall parameters for the atom present in the
1935phase. <a name=Data><o:p></o:p></a></span></p>
1936
1937<h4><span style='mso-bookmark:Data'>Sample <u>Data</u></span></h4>
1938
1939<span style='mso-bookmark:Data'></span>
1940
1941<h4><a name=Texture><u>Texture</u> Parameters</a></h4>
1942
1943<h4><span style='mso-bookmark:Texture'><a name=Atoms><u>Atom</u> Parameter<u>s</u></a></span></h4>
1944
1945<span style='mso-bookmark:Atoms'></span>
1946
1947<h4><span style='mso-bookmark:Texture'><a name="Draw_Options"><u>Draw Options</u></a></span></h4>
1948
1949<span style='mso-bookmark:Draw_Options'></span>
1950
1951<h4><span style='mso-bookmark:Texture'><a name="Draw_Atoms"><u>Draw Atoms<o:p></o:p></u></a></span></h4>
1952
1953<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-bookmark:
1954Draw_Atoms'>This gives a list of the atoms and bonds that are to be rendered as
1955lines, van <span class=SpellE>der</span> Waals radii balls, sticks, balls &amp;
1956sticks, ellipsoids &amp; sticks or <span class=SpellE>polyhedra</span>. There
1957are two menus for this tab; Edit allows modification of the list of atoms to be
1958rendered and Compute gives some options for geometric characterization of
1959selected atoms.</span></span></p>
1960
1961<h5><span style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><span
1962style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></span></h5>
1963
1964<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
1965style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
1966style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1967style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Atom
1968Selection from table: select individual atoms by a left click of the mouse when
1969pointed at the left most column (atom numbers) of the atom display; hold down
1970the Ctrl key to add to your selection; a previously selected atom will be
1971deselected. A selected atom will be highlighted (in grey) and the atom will be
1972shown in green on the plot. Selection without the Ctrl key will clear previous
1973selections. A double left click in the (empty) upper left box will select or
1974deselect all atoms.</span></span></p>
1975
1976<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
1977style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
1978style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1979style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Atom
1980Selection from plot: select an atom by a left click of the mouse when pointed
1981at the center of the displayed atom, it will turn green if successful and the
1982corresponding entry in the table will be highlighted (in grey); any previous
1983selections will be cleared. To add to .your selection use the right mouse
1984button; if a previously selection is reselected it is removed from the
1985selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms
1986that are hiding behind the one you are trying to select, they may be selected inadvertently.
1987You can rotate the structure anytime during the selection process.</span></span></p>
1988
1989<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
1990style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
1991style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1992style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
1993left click a Name, Type and Sym Op column heading: a dialog box is shown that
1994allows you to select all atoms with that characteristic. For example, selecting
1995the Type column will show all the atom types; your choice will then cause all
1996those atoms to be selected.</span></span></p>
1997
1998<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
1999style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2000style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2001style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2002left click a Style, Label or Color column: a dialog box is shown that allows
2003you to select a rendering option for all the atoms. For Color a color choice
2004dialog is displayed that covers the entire color spectrum. Choose a color by
2005any of the means available, press the &#8220;Add to Custom Colors&#8221;,
2006select that color in the Custom colors display and then press OK. <b
2007style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will make all atoms
2008have the same color and for Style &#8220;blank&#8221; means the atoms
2009aren&#8217;t rendered and thus the plot will not show any atoms or bonds!</span></span></p>
2010
2011<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
2012style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2013style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2014style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
2015&#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu
2016shows operations that can be performed on your selected atoms. You must select
2017one or more atoms before using any of the menu items.</span></span></p>
2018
2019<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2020auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2021Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2022style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2023style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2024style='mso-bidi-font-weight:normal'>Atom style</b> &#8211; select the rendering
2025style for the selected atoms</span></span></p>
2026
2027<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2028auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2029Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2030style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
2031style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2032style='mso-bidi-font-weight:normal'>Atom label</b> &#8211; select the item to
2033be shown as a label for each atom in selection. The choices are: none, type,
2034name or number.</span></span></p>
2035
2036<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2037auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2038Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2039style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
2040style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2041style='mso-bidi-font-weight:normal'>Atom color</b> &#8211; select the color for
2042the atom; a color choice dialog is displayed that covers the entire color
2043spectrum. Choose a color by any of the means available, press the &#8220;Add to
2044Custom Colors&#8221;, select that color in the Custom colors display and then
2045press OK.</span></span></p>
2046
2047<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2048auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2049Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2050style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
2051style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2052style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
2053atom color back to their defaults for the selected atoms.</span></span></p>
2054
2055<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2056auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2057Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2058style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
2059style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2060style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot
2061view point to the first atom in the selection.</span></span></p>
2062
2063<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2064auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2065Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2066style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
2067style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2068style='mso-bidi-font-weight:normal'>Add atoms</b> &#8211; using the selected
2069atoms, new ones are added to the bottom of the list after applying your choice
2070of symmetry operator and unit cell translation selected via a dialog display.
2071Duplicate atom positions are not retained. Any anisotropic thermal displacement
2072parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</span></span></p>
2073
2074<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2075auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2076Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2077style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
2078style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2079style='mso-bidi-font-weight:normal'>Transform atoms</b> &#8211; apply a
2080symmetry operator and unit cell translation to the set of selected atoms; they
2081will be changed in place. Any anisotropic thermal displacement parameters (<span
2082class=SpellE>Uij</span>) will be transformed as appropriate.</span></span></p>
2083
2084<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2085auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2086Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2087style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
2088style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2089style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> &#8211; using the atoms
2090currently in the draw atom table, find all atoms that belong in the
2091coordination sphere around the selected atoms via unit cell translations. NB:
2092symmetry operations are not used in this search.</span></span></p>
2093
2094<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2095auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2096Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2097style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
2098style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2099</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
2100cell</b> - using the atoms currently in the draw atom table, find all atoms
2101that fall inside or on the edge/surface/corners of the unit cell. This
2102operation is frequently performed before Fill CN-sphere.</span></span></p>
2103
2104<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2105auto;text-indent:-.25in;mso-list:l10 level1 lfo14'><span style='mso-bookmark:
2106Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2107style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
2108style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2109</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
2110atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
2111the Atoms table. You should do this operation after any changes in the Atoms
2112table, e.g. by a structure refinement.</span></span></p>
2113
2114<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo5'><span
2115style='mso-bookmark:Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2116style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2117style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
2118&#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b> - The compute
2119menu gives a choice of geometric calculations to be performed with the selected
2120atoms. You must select the appropriate number of atoms for these to work.</span></span></p>
2121
2122<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2123auto;text-indent:-.25in;mso-list:l9 level1 lfo16'><span style='mso-bookmark:
2124Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2125style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2126style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2127style='mso-bidi-font-weight:normal'>Distance Angles</b> &#8211; not developed
2128yet&#8230;</span></span></p>
2129
2130<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2131auto;text-indent:-.25in;mso-list:l9 level1 lfo16'><span style='mso-bookmark:
2132Texture'><span style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span
2133style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
2134style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2135style='mso-bidi-font-weight:normal'>Torsion angle</b> &#8211; when 4 atoms are
2136selected, a torsion angle will be found for them. The atoms in the selection
2137are then reordered so that the A1-A4 distance is longest with the other two in
2138distance order between; the torsion angle is a right hand angle about the A2-A3
2139vector for the sequence of atoms A1-A2-A3-A4. An estimated standard deviation
2140is given for the torsion angle if a current variance-covariance matrix is
2141available. The result is shown on the console window; it may be cut &amp;
2142pasted to another application (e.g. Microsoft Word).</span></span></p>
2143
2144<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
2145text-indent:-.25in;mso-list:l9 level1 lfo16'><span style='mso-bookmark:Texture'><span
2146style='mso-bookmark:Draw_Atoms'><![if !supportLists]><span style='mso-fareast-font-family:
2147"Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2148</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Best
2149plane</b> &#8211; when 3 or more atoms are selected, a best plane is determined
2150for them. The result is shown on the console window; it may be cut &amp; pasted
2151to another application (e.g. Microsoft Word). Shown are the atom coordinates
2152transformed to Cartesian best plane coordinates where the largest range is over
2153the X-axis and the smallest is over the Z-axis with the origin at the <span
2154class=SpellE>unweighted</span> center of the selection. Root mean square
2155displacements along each axis for the best plane are also listed. The Z-axis
2156RMS value indicates the flatness of the proposed plane. <b style='mso-bidi-font-weight:
2157normal'>NB</b>: if you select e.g. all atoms then Best plane will give
2158Cartesian coordinates for these atoms with respect to a coordinate system where
2159the X-axis is along the longest axis of the atom grouping and the Z-axis is
2160along the shortest distance. The origin is at the <span class=SpellE>unweighted</span>
2161center of the selected atoms.</span></span></p>
2162
2163<span style='mso-bookmark:Draw_Atoms'></span>
2164
2165<h3><span style='mso-bookmark:Texture'>Powder Histogram Windows</span></h3>
2166
2167<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2168"Times New Roman"'>When a powder diffraction data set (histogram) is selected
2169from the </span></span><a href="#Data_tree"><span style='mso-bookmark:Texture'><span
2170style='mso-fareast-font-family:"Times New Roman"'>data tree</span></span><span
2171style='mso-bookmark:Texture'></span></a><span style='mso-bookmark:Texture'><span
2172style='mso-fareast-font-family:"Times New Roman"'>, a variety of subcategories
2173in the tree are shown. The items that are shown depend on the data set type.
2174Selecting a subcategory raises the window listed below. <o:p></o:p></span></span></p>
2175
2176<h4><span style='mso-bookmark:Texture'><a name=Comments></a><a name=""></a><span
2177style='mso-bookmark:Comments'><u>Comments</u></span></span></h4>
2178
2179<span style='mso-bookmark:Comments'></span>
2180
2181<h4><span style='mso-bookmark:Texture'><a name=Background></a><a name=Limits><span
2182style='mso-bookmark:Background'><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></span></a></span><span
2183style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
2184style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></span></h4>
2185
2186<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-bookmark:
2187Background'><span style='mso-fareast-font-family:"Times New Roman"'>This window
2188shows the limits in position to be used in any fitting for this powder pattern.
2189The &#8216;original&#8217; values are obtained from the minimum &amp; maximum
2190values in the powder pattern. You can modify &#8216;changed&#8217; as needed.<o:p></o:p></span></span></span></p>
2191
2192<h5><span style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
2193style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></span></h5>
2194
2195<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2196style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><![if !supportLists]><span
2197style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2198style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2199style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2200style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></span></span></p>
2201
2202<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2203auto;text-indent:-.25in;mso-list:l14 level1 lfo17'><span style='mso-bookmark:
2204Texture'><span style='mso-bookmark:Background'><![if !supportLists]><span
2205style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2206style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2207style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span></span><span
2208style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
2209style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the limits
2210shown to other selected powder patterns. If used, a dialog box (Copy Parameters)
2211will appear showing the list of available powder patterns, you can copy the limits
2212parameters to any or all of them; select &#8216;All&#8217; to copy them to all
2213patterns. Then select &#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to
2214cancel the operation.<o:p></o:p></span></span></span></p>
2215
2216<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
2217text-indent:-.25in;mso-list:l14 level1 lfo17'><span style='mso-bookmark:Texture'><span
2218style='mso-bookmark:Background'><![if !supportLists]><span style='mso-fareast-font-family:
2219"Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2220</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Modify
2221the values of &#8216;changed&#8217;; this can be done by entering the desired
2222value into the appropriate boxes or by dragging the limit bars (left &#8211; vertical
2223green dashed line, right &#8211; vertical red dashed line) into position. A
2224left or right mouse click on a data point on the plot will set the associated
2225limit.<o:p></o:p></span></span></span></p>
2226
2227<h4><span style='mso-bookmark:Texture'><span style='mso-bookmark:Background'><span
2228style='mso-fareast-font-family:"Times New Roman"'>Background</span></span></span><span
2229style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2230
2231<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2232"Times New Roman"'>This window shows the choice of background function and
2233coefficients to be used in fitting this powder pattern.<o:p></o:p></span></span></p>
2234
2235<h5><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2236"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2237
2238<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2239style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2240"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2241</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
2242&#8216;<b style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></span></p>
2243
2244<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2245auto;text-indent:-.25in;mso-list:l14 level1 lfo17'><span style='mso-bookmark:
2246Texture'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span
2247style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2248</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
2249style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span
2250style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>
2251&#8211; this copies the background parameters shown to other selected powder
2252patterns. If used, a dialog box (Copy Parameters) will appear showing the list
2253of available powder patterns, you can copy the background parameters to any or
2254all of them; select &#8216;All&#8217; to copy them to all patterns. Then select
2255&#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></span></p>
2256
2257<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2258style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2259"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2260</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
2261can select a different Background function from the pull down tab.<o:p></o:p></span></span></p>
2262
2263<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2264style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2265"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2266</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
2267can choose to refine/not refine the background coefficients.<o:p></o:p></span></span></p>
2268
2269<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2270style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2271"Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2272</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
2273can select the number of background coefficients to be used (1-36).<o:p></o:p></span></span></p>
2274
2275<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2276style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2277"Times New Roman"'><span style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2278</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
2279can change individual background coefficient values. Enter the value then press
2280Enter or click the mouse elsewhere in the Background window. This will set the
2281new value.<o:p></o:p></span></span></p>
2282
2283<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2284style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2285"Times New Roman"'><span style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2286</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
2287can introduce one or more Debye scattering terms into the background. For each
2288one you should enter a sensible value for &#8216;R&#8217; &#8211; an expected <span
2289class=SpellE>interatomic</span> distance in an amorphous phase is appropriate.
2290Select parameters to refine; usually start with the &#8216;A&#8217;
2291coefficients.<o:p></o:p></span></span></p>
2292
2293<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l16 level1 lfo8'><span
2294style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2295"Times New Roman"'><span style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2296</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
2297can introduce single Bragg peaks into the background. For each you should
2298specify at least the position. Select parameters to refine; usually start with
2299the &#8216;<span class=SpellE>int</span>&#8217; coefficients.<o:p></o:p></span></span></p>
2300
2301<h4><span style='mso-bookmark:Texture'><a name="Instrument_Parameters"><span
2302style='mso-fareast-font-family:"Times New Roman"'>Instrument Parameters</span></a></span><span
2303style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2304
2305<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2306"Times New Roman"'>This window shows the instrument parameters for the selected
2307powder data set. <o:p></o:p></span></span></p>
2308
2309<h5><span style='mso-bookmark:Texture'><a name="Sample_Parameters"><span
2310style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></a></span></h5>
2311
2312<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
2313style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
2314style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2315style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2316style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2317style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <o:p></o:p></span></span></span></p>
2318
2319<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2320auto;text-indent:-.25in;mso-list:l12 level1 lfo18'><span style='mso-bookmark:
2321Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
2322style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2323style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2324style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reset
2325profile </span></b></span></span><span style='mso-bookmark:Texture'><span
2326style='mso-bookmark:Sample_Parameters'><span style='mso-fareast-font-family:
2327"Times New Roman"'>&#8211; resets the values for the instrument parameters to
2328the default values shown in parentheses for each entry.<o:p></o:p></span></span></span></p>
2329
2330<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2331auto;text-indent:-.25in;mso-list:l12 level1 lfo18'><span style='mso-bookmark:
2332Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
2333style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
2334style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2335style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span></span><span
2336style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
2337style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the instrument
2338parameters shown to other selected powder patterns. If used, a dialog box (Copy
2339Parameters) will appear showing the list of available powder patterns, you can
2340copy the instrument parameters to any or all of them; select &#8216;All&#8217;
2341to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
2342&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></span></span></p>
2343
2344<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2345auto;text-indent:-.25in;mso-list:l12 level1 lfo18'><span style='mso-bookmark:
2346Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
2347style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
2348style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2349style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
2350radiation</span></b></span></span><span style='mso-bookmark:Texture'><span
2351style='mso-bookmark:Sample_Parameters'><span style='mso-fareast-font-family:
2352"Times New Roman"'> &#8211; this changes the radiation between single
2353wavelength (e.g. for synchrotron source) and K</span></span></span><span
2354style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
2355style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub></span></span><span
2356style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
2357style='mso-fareast-font-family:"Times New Roman"'>1</span></sub></span></span><span
2358style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
2359style='mso-fareast-font-family:"Times New Roman"'>/K</span></span></span><span
2360style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
2361style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub></span></span><span
2362style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><sub><span
2363style='mso-fareast-font-family:"Times New Roman"'>2</span></sub></span></span><span
2364style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
2365style='mso-fareast-font-family:"Times New Roman"'> wavelength pairs (e.g. a laboratory
2366tube source).<o:p></o:p></span></span></span></p>
2367
2368<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
2369style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
2370style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2371style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2372style='mso-fareast-font-family:"Times New Roman"'>You can change any of the
2373profile coefficients<o:p></o:p></span></span></span></p>
2374
2375<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
2376style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><![if !supportLists]><span
2377style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2378style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2379style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine any
2380profile coefficients. <b style='mso-bidi-font-weight:normal'>NB</b>: In certain
2381circumstances some choices are ignored e.g. Zero is not refined during peak
2382fitting. Also some choices may lead to unstable refinement, e.g. <span
2383class=GramE>Lam</span> refinement and lattice parameter refinement. Examine the
2384&#8216;</span></span></span><a href="#Covariance"><span style='mso-bookmark:
2385Texture'><span style='mso-bookmark:Sample_Parameters'><span style='mso-fareast-font-family:
2386"Times New Roman"'>Covariance&#8217;</span></span></span><span
2387style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'></span></span></a><span
2388style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
2389style='mso-fareast-font-family:"Times New Roman"'> display for highly
2390correlated parameters.<o:p></o:p></span></span></span></p>
2391
2392<h4><span style='mso-bookmark:Texture'><span style='mso-bookmark:Sample_Parameters'><span
2393style='mso-fareast-font-family:"Times New Roman"'>Sample Parameters</span></span></span><span
2394style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2395
2396<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2397"Times New Roman"'>This window... <o:p></o:p></span></span></p>
2398
2399<h4><span style='mso-bookmark:Texture'><a name="Peak_List"></a><a
2400name="Powder_Peaks"><span style='mso-bookmark:Peak_List'><span
2401style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></a></span><span
2402style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2403
2404<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2405"Times New Roman"'>This window shows the list of peaks that will be used by the
2406peak fitting refinement. It is filled by picking peaks in the powder pattern
2407displayed in the GSASII Plots window as a sequence of &#8216;+&#8217; marks.
2408See </span></span><a href="#Powder_Patterns"><span style='mso-bookmark:Texture'><span
2409style='mso-fareast-font-family:"Times New Roman"'>Powder Patterns</span></span><span
2410style='mso-bookmark:Texture'></span></a><span style='mso-bookmark:Texture'><span
2411style='mso-fareast-font-family:"Times New Roman"'> below for details for what
2412can be done on this plot.<o:p></o:p></span></span></p>
2413
2414<h4><span style='mso-bookmark:Texture'><a name="Index_Peaks"><span
2415style='mso-fareast-font-family:"Times New Roman"'>Index Peak List</span></a></span><span
2416style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2417
2418<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2419"Times New Roman"'>This window shows the list of peaks that will be used for
2420indexing (see </span></span><a href="#Unit_Cells_List"><span style='mso-bookmark:
2421Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Unit Cells
2422List</span></span><span style='mso-bookmark:Texture'></span></a><span
2423style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>).
2424It must be filled before indexing can proceed. When indexing is completed, this
2425display will show the resulting <span class=SpellE>hkl</span> values for every
2426indexed reflection along with the calculated d-spacing (&#8216;d-<span
2427class=SpellE>calc</span>&#8217;) for the selected unit cell in </span></span><a
2428href="#Unit_Cells_List"><span style='mso-bookmark:Texture'><span
2429style='mso-fareast-font-family:"Times New Roman"'>Unit Cells List</span></span><span
2430style='mso-bookmark:Texture'></span></a><span style='mso-bookmark:Texture'><span
2431style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></span></p>
2432
2433<h5><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2434"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2435
2436<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
2437style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2438"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2439</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
2440&#8216;<b style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <b
2441style='mso-bidi-font-weight:normal'>Load/Reload</b> &#8211; loads the peak
2442positions &amp; intensities from the </span></span><a href="#Peak_List"><span
2443style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Peak
2444List</span></span><span style='mso-bookmark:Texture'></span></a><span
2445style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>
2446to make them available for the indexing routine. The d-<span class=SpellE>obs</span>
2447is obtained from Bragg&#8217;s Law after applying the Zero correction shown on
2448the </span></span><a href="#Instrument_Parameters"><span style='mso-bookmark:
2449Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Instrument
2450Parameters</span></span><span style='mso-bookmark:Texture'></span></a><span
2451style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>
2452table to the position shown here.<o:p></o:p></span></span></p>
2453
2454<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l4 level1 lfo9'><span
2455style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2456"Times New Roman"'><span style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2457</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>You
2458may deselect individual peaks from indexing by <span class=SpellE>unchecking</span>
2459the corresponding &#8216;use&#8217; box.<o:p></o:p></span></span></p>
2460
2461<h4><span style='mso-bookmark:Texture'><a name="Cell_Indexing_Refine"><span
2462style='mso-fareast-font-family:"Times New Roman"'>Unit Cells List</span></a></span><span
2463style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2464
2465<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2466"Times New Roman"'>This window... <o:p></o:p></span></span></p>
2467
2468<h4><span style='mso-bookmark:Texture'><a name="Reflection_List"><span
2469style='mso-fareast-font-family:"Times New Roman"'>Reflection List</span></a></span><span
2470style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2471
2472<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2473"Times New Roman"'>This window... <o:p></o:p></span></span></p>
2474
2475<div class=MsoNormal align=center style='text-align:center'><span
2476style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>
2477
2478<hr size=2 width="100%" align=center>
2479
2480</span></span></div>
2481
2482<div class=MsoNormal align=center style='text-align:center'><span
2483style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'>
2484
2485<hr size=2 width="100%" align=center>
2486
2487</span></span></div>
2488
2489<h2><span style='mso-bookmark:Texture'><a name=Plots><span style='mso-fareast-font-family:
2490"Times New Roman"'>3. GSAS-II Plots Window</span></a></span><span
2491style='mso-bookmark:Plots'></span><span style='mso-bookmark:Texture'><span
2492style='mso-fareast-font-family:"Times New Roman";font-weight:normal'> </span></span><span
2493style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h2>
2494
2495<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2496"Times New Roman"'>This window presents all the graphical material as a
2497multipage tabbed set of plots utilizing the <span class=SpellE>matplotlib</span>
2498python package. Each page has a tool bar (at bottom in Windows) with the
2499controls<o:p></o:p></span></span></p>
2500
2501<p class=MsoNormal><span style='mso-bookmark:Texture'></span><span
2502style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman";
2503mso-no-proof:yes'><img border=0 width=225 height=31 id="_x0000_i1032"
2504src=graphbar.jpg></span></span><span style='mso-bookmark:Texture'><span
2505style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></p>
2506
2507<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2508"Times New Roman"'>These are Home, Back, Forward, Pan, Zoom, Save and Help,
2509respectively. <o:p></o:p></span></span></p>
2510
2511<ul type=disc>
2512 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
2513     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
2514     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Home:
2515     returns the plot to the initial scaling <o:p></o:p></span></span></li>
2516 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
2517     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
2518     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Back:
2519     returns the plot to the previous scaling <o:p></o:p></span></span></li>
2520 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
2521     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
2522     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Forward:
2523     reverses the action in the previous press(es) of the Back button <o:p></o:p></span></span></li>
2524 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
2525     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
2526     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Pan:
2527     allows you to control panning across the plot (press left mouse button)
2528     and zooming (press right mouse button), <o:p></o:p></span></span></li>
2529 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
2530     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
2531     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Zoom:
2532     allows you to select a portion of the plot (press right mouse button &amp;
2533     drag for zoom box) for the next plot. <o:p></o:p></span></span></li>
2534 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
2535     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
2536     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Save:
2537     allows you to save the currently displayed plot in one of several
2538     graphical formats suitable for printing or insertion in a document. The <o:p></o:p></span></span></li>
2539 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
2540     mso-list:l0 level1 lfo10;tab-stops:list .5in'><span style='mso-bookmark:
2541     Texture'><span style='mso-fareast-font-family:"Times New Roman"'>Help:
2542     accesses GSASII help on the specific plot type. <o:p></o:p></span></span></li>
2543</ul>
2544
2545<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2546"Times New Roman"'><o:p>&nbsp;</o:p></span></span></p>
2547
2548<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2549"Times New Roman"'>Below the toolbar may be a status bar that on the left may
2550show either an instruction for a keyed input or a pull down selection of keyed
2551input; on the right may be displayed position dependent information that is
2552updated as the mouse is moved over the plot region.<o:p></o:p></span></span></p>
2553
2554<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2555"Times New Roman"'><o:p>&nbsp;</o:p></span></span></p>
2556
2557<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2558"Times New Roman"'>The specific types of plots that are pages in the GSASII
2559Plots windows are next.<o:p></o:p></span></span></p>
2560
2561<h4><span style='mso-bookmark:Texture'><a name="Powder_Patterns"><span
2562style='mso-fareast-font-family:"Times New Roman"'>Powder Patterns</span></a></span><span
2563style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2564
2565<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2566"Times New Roman"'>The powder patterns that are part of your project are shown
2567on this page. They can be displayed as a stack of powder patterns, just a
2568single pattern or as a contour image of the peak intensities. What can be done
2569here will depend on which is displayed and on which item in the GSAS-II data
2570tree you have selected.<o:p></o:p></span></span></p>
2571
2572<h5><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2573"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2574
2575<h4><span style='mso-bookmark:Texture'><a name=Covariance><span
2576style='mso-fareast-font-family:"Times New Roman"'>Covariance</span></a></span><span
2577style='mso-bookmark:Texture'><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h4>
2578
2579<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2580"Times New Roman"'>The variance-covariance matrix as a color coded array is
2581shown on this page. The color bar to the right shows the range of <span
2582class=SpellE>covariances</span> (-1 to 1) and corresponding colors. The
2583parameter names are to the right and the parameter numbers are below the plot.<o:p></o:p></span></span></p>
2584
2585<h5><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2586"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2587
2588<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo11'><span
2589style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2590"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2591</span></span></span><![endif]>Move the mouse cursor across the plot. If on a
2592diagonal cell, the parameter name, value and <span class=SpellE>esd</span> is
2593shown both as a tool tip and in the right hand portion of the status bar. If
2594the cursor is off the diagonal, the two parameter names and their covariance
2595are shown in the tool tip and the status bar.</span></p>
2596
2597<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo11'><span
2598style='mso-bookmark:Texture'><![if !supportLists]><span style='mso-fareast-font-family:
2599"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2600</span></span></span><![endif]><span class=GramE>Type &#8216;s&#8217;</span>
2601&#8211; A color scheme selection dialog is shown. Select a color scheme and
2602press <span class=GramE>OK,</span> the new color scheme will be plotted. The
2603default is &#8216;<span class=SpellE>RdYlGn</span>&#8217;.</span></p>
2604
2605<h4><span style='mso-bookmark:Texture'><a name="Structure_Factors"><span
2606style='mso-fareast-font-family:"Times New Roman"'>Structure Factors </span></a></span></h4>
2607
2608<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2609"Times New Roman"'>This plot shows... <o:p></o:p></span></span></p>
2610
2611<h5><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2612"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2613
2614<h4><span style='mso-bookmark:Texture'><a name="Powder_Lines"><span
2615style='mso-fareast-font-family:"Times New Roman"'>Powder Lines </span></a></span></h4>
2616
2617<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2618"Times New Roman"'>This plot shows... <o:p></o:p></span></span></p>
2619
2620<h5><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2621"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2622
2623<h4><span style='mso-bookmark:Texture'><a name="Peak_Widths"><span
2624style='mso-fareast-font-family:"Times New Roman"'>Peak Widths </span></a></span></h4>
2625
2626<p class=MsoNormal><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2627"Times New Roman"'>This plot shows... <o:p></o:p></span></span></p>
2628
2629<h5><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2630"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2631
2632<h4><span style='mso-bookmark:Texture'><span style='mso-fareast-font-family:
2633"Times New Roman"'>Texture </span></span></h4>
2634
2635<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2636plot shows... <o:p></o:p></span></p>
2637
2638<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2639
2640<h4><a name="Sequential_refinement"><span style='mso-fareast-font-family:"Times New Roman"'>Sequential
2641refinement </span></a></h4>
2642
2643<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2644plot shows... <o:p></o:p></span></p>
2645
2646<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2647
2648<h4><a name="2D_Powder_Image"><span style='mso-fareast-font-family:"Times New Roman"'>2D
2649Powder Image </span></a></h4>
2650
2651<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2652plot shows... <o:p></o:p></span></p>
2653
2654<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2655
2656<h4><a name="2D_Integration"><span style='mso-fareast-font-family:"Times New Roman"'>2D
2657Integration </span></a></h4>
2658
2659<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2660plot shows... <o:p></o:p></span></p>
2661
2662<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2663
2664<h4><a name="2D_Transformed_Powder_Image"><span style='mso-fareast-font-family:
2665"Times New Roman"'>2D Transformed Powder Image </span></a></h4>
2666
2667<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2668plot shows... <o:p></o:p></span></p>
2669
2670<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2671
2672<h4><a name=Mustrain><span style='mso-fareast-font-family:"Times New Roman"'>Mustrain
2673</span></a></h4>
2674
2675<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2676plot shows... <o:p></o:p></span></p>
2677
2678<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2679
2680<h4><a name=Size><span style='mso-fareast-font-family:"Times New Roman"'>Size </span></a></h4>
2681
2682<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2683plot shows... <o:p></o:p></span></p>
2684
2685<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2686
2687<h4><a name="Preferred_orientation"><span style='mso-fareast-font-family:"Times New Roman"'>Preferred
2688Orientation </span></a></h4>
2689
2690<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2691plot shows... <o:p></o:p></span></p>
2692
2693<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2694
2695<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2696
2697<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2698
2699<div class=MsoNormal align=center style='text-align:center'><span
2700style='mso-fareast-font-family:"Times New Roman"'>
2701
2702<hr size=2 width="100%" align=center>
2703
2704</span></div>
2705
2706<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last
2707modified: Tue Nov 22 13:19:47 CST 2011 <o:p></o:p></span></p>
2708
2709<!-- hhmts end --></div>
2710
2711</body>
2712
2713</html>
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