Changeset 2390 for Tutorials/MCsimanneal

Timestamp:

Jul 28, 2016 2:18:10 PM (7 years ago)

Author:

vondreele

Message:

 

Location:

Tutorials/MCsimanneal

Files:

• MCSA in GSAS.htm (modified) (44 diffs)
• MCSA in GSAS_files/filelist.xml (modified) (1 diff)
• MCSA in GSAS_files/image058.gif (modified) (previous)
• MCSA in GSAS_files/image059.gif (modified) (previous)
• MCSA in GSAS_files/image061.gif (modified) (previous)
• MCSA in GSAS_files/image063.jpg (modified) (previous)
• MCSA in GSAS_files/image065.jpg (modified) (previous)
• MCSA in GSAS_files/image067.gif (modified) (previous)
• MCSA in GSAS_files/image069.gif (modified) (previous)
• MCSA in GSAS_files/image071.gif (modified) (previous)
• MCSA in GSAS_files/item0060.xml (modified) (1 diff)
• MCSA in GSAS_files/props061.xml (modified) (1 diff)

Tutorials/MCsimanneal/MCSA in GSAS.htm

@@ -23 +23 @@
   <o:Author>vondreele</o:Author>
   <o:LastAuthor>Von Dreele</o:LastAuthor>
-  <o:Revision>3</o:Revision>
-  <o:TotalTime>767</o:TotalTime>
+  <o:Revision>4</o:Revision>
+  <o:TotalTime>768</o:TotalTime>
   <o:Created>2015-03-16T21:14:00Z</o:Created>
-  <o:LastSaved>2015-03-19T20:13:00Z</o:LastSaved>
+  <o:LastSaved>2016-07-28T18:42:00Z</o:LastSaved>
   <o:Pages>1</o:Pages>
-  <o:Words>2432</o:Words>
-  <o:Characters>13865</o:Characters>
+  <o:Words>2431</o:Words>
+  <o:Characters>13861</o:Characters>
   <o:Company>Argonne National Laboratory</o:Company>
   <o:Lines>115</o:Lines>
   <o:Paragraphs>32</o:Paragraphs>
-  <o:CharactersWithSpaces>16265</o:CharactersWithSpaces>
-  <o:Version>15.00</o:Version>
+  <o:CharactersWithSpaces>16260</o:CharactersWithSpaces>
+  <o:Version>16.00</o:Version>
  </o:DocumentProperties>
 </xml><![endif]-->
@@ -44 +44 @@
 <!--[if gte mso 9]><xml>
  <w:WordDocument>
-  <w:Zoom>116</w:Zoom>
   <w:SpellingState>Clean</w:SpellingState>
   <w:GrammarState>Clean</w:GrammarState>
@@ -645 +644 @@
  /* Font Definitions */
  @font-face
-        {font-family:"Cambria Math";
-        panose-1:2 4 5 3 5 4 6 3 2 4;
-        mso-font-charset:0;
-        mso-generic-font-family:roman;
-        mso-font-pitch:variable;
-        mso-font-signature:-536870145 1107305727 0 0 415 0;}
-@font-face
         {font-family:Calibri;
         panose-1:2 15 5 2 2 2 4 3 2 4;
@@ -960 +952 @@
         mso-hansi-font-family:"Courier New";
         mso-bidi-font-family:"Courier New";}
+p.msonormal0, li.msonormal0, div.msonormal0
+        {mso-style-name:msonormal;
+        mso-style-noshow:yes;
+        mso-style-priority:99;
+        mso-style-unhide:no;
+        mso-margin-top-alt:auto;
+        margin-right:0in;
+        mso-margin-bottom-alt:auto;
+        margin-left:0in;
+        mso-pagination:widow-orphan;
+        font-size:12.0pt;
+        font-family:"Times New Roman",serif;
+        mso-fareast-font-family:"Times New Roman";
+        mso-fareast-theme-font:minor-fareast;}
 span.TitleChar
         {mso-style-name:"Title Char";
@@ -1112 +1118 @@
         mso-ansi-font-size:10.0pt;
         mso-bidi-font-size:10.0pt;
+        font-family:"Calibri",sans-serif;
         mso-ascii-font-family:Calibri;
         mso-hansi-font-family:Calibri;
@@ -1266 +1273 @@
 <p class=MsoNormal>In these exercises you will use GSAS-II to solve the
 structures of 3-aminoquinoline and &#945;-d-lactose monohydrate from powder
-diffraction data via Monte Carlo/Simulated Annealing (MC/SA). The data sets
-were kindly provided by Peter Stephens (SUNY <span class=SpellE>StonyBrook</span>)
+diffraction data via Monte Carlo/Simulated Annealing (MC/SA). The data sets were
+kindly provided by Peter Stephens (SUNY <span class=SpellE>StonyBrook</span>)
 and were originally collected on NSLS beam line X3b1. The MC/SA technique is
 needed in these cases because as you will see the data does not extend very far
@@ -1289 +1296 @@
 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
 data file</span></b> menu item to read the data file into the current GSAS-II
-project. Change the file directory to <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-minor-latin'>exercises/<span class=SpellE>MCsimanneal</span></span></b><span
+project. Change the file directory to <span class=SpellE><b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
+mso-bidi-theme-font:minor-latin'>MCsimanneal</span></b></span><b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
+Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
 minor-latin'> to find the file; you may need to change the file type to <b
-style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
-file.</span></p>
+style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
+to find the desired file.</span></p>
 
 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
@@ -1311 +1321 @@
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
-Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
+Dialog box asking <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
-minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
-Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
-proceed.</p>
+minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
+mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
 
 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
@@ -1362 +1368 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image001.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
-src="MCSA%20in%20GSAS_files/image002.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image055.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
 
 <p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
@@ -1421 +1427 @@
 mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>). The correct unit
 cell should almost immediately appear with an M20 ~200 with a=7.748, b=7.651,
-c=12.736, Vol=755.01. NB: your solution may have <span class=GramE>a &amp;</span>
-b switched. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
-"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
-minor-latin'>Cell Index/Refine/Copy Cell</span></b>; you can then try various
-space groups. Press the <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Show HKL positions</span></b> to see the
-lines with extinctions (Hint: it’s <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>P 2<sub>1</sub> 2<sub>1</sub> 2<sub>1</sub></span></b>).
-You can then do <b style='mso-bidi-font-weight:normal'><span style='font-family:
-"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
-minor-latin'>Cell Index/Refine/Refine Cell</span></b> to improve the lattice
-parameters with M20 ~380. Finally do <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Make new phase</span></b>
-to create the phase; I named it <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>3-aminoquinoline</span></b>.</p>
+c=12.736, Vol=755.01. NB: your solution may have a &amp; b switched. Do <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cell
+Index/Refine/Copy Cell</span></b>; you can then try various space groups. Press
+the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show HKL
+positions</span></b> to see the lines with extinctions (Hint: it’s <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>P 2<sub>1</sub>
+2<sub>1</sub> 2<sub>1</sub></span></b>). You can then do <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
+to improve the lattice parameters with M20 ~380. Finally do <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cell
+Index/Refine/Make new phase</span></b> to create the phase; I named it <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>3-aminoquinoline</span></b>.</p>
 
 <h2>Step 4. Setup for Pawley refinement</h2>
@@ -1509 +1514 @@
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="_x0000_i1050" type="#_x0000_t75" style='width:487.5pt;height:375pt;
- visibility:visible;mso-wrap-style:square'>
+ id="Picture_x0020_2" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:487.5pt;
+ height:375pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="MCSA%20in%20GSAS_files/image003.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
-src="MCSA%20in%20GSAS_files/image004.gif" v:shapes="_x0000_i1050"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image056.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1530 +1535 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image005.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
-src="MCSA%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image057.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1542 +1547 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image007.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=500
-src="MCSA%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image058.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1573 +1578 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image009.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300
-src="MCSA%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image059.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
-you didn’t skip a step as it might not work correctly if you did.</p>
+<p class=MsoNormal>This completes the Pawley refinement setup; be careful that you
+didn’t skip a step as it might not work correctly if you did.</p>
 
 <h2>Step 5. Pawley refinement</h2>
@@ -1598 +1603 @@
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="_x0000_i1046" type="#_x0000_t75" style='width:525pt;height:450pt;
- visibility:visible;mso-wrap-style:square'>
+ id="Picture_x0020_6" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:525pt;
+ height:450pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="MCSA%20in%20GSAS_files/image011.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
-src="MCSA%20in%20GSAS_files/image012.gif" v:shapes="_x0000_i1046"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image060.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1635 +1640 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
-class=SpellE>coeff</span>.</span></b> <span class=GramE>to</span> <b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>5</span></b>;
-the window shows</p>
+class=SpellE>coeff</span>.</span></b> to <b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin'>5</span></b>; the window shows</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -1645 +1649 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image013.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=536 height=263
-src="MCSA%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image061.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1667 +1671 @@
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
 minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b> for refinement; then
-do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Calculate</span></b></span><b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> /Refine</span></b>
-again. I got Rwp~7.5% at convergence and the fit looked like</p>
+do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate
+/Refine</span></b> again. I got Rwp~7.5% at convergence and the fit looked like</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'>c<!--[if gte vml 1]><v:shape
- id="_x0000_i1044" type="#_x0000_t75" style='width:525pt;height:450pt;
- visibility:visible;mso-wrap-style:square'>
+ id="Picture_x0020_8" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
+ height:450pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="MCSA%20in%20GSAS_files/image015.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
-src="MCSA%20in%20GSAS_files/image016.gif" v:shapes="_x0000_i1044"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image062.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1697 +1698 @@
   cropbottom="17428f" cropleft="9893f" cropright="13874f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=190 height=125
-src="MCSA%20in%20GSAS_files/image018.jpg" v:shapes="Picture_x0020_34"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image063.jpg" v:shapes="Picture_x0020_34"><![endif]></span></p>
 
 <p class=MsoNormal>MC/SA structure solution consists of optimizing the position
@@ -1722 +1723 @@
 minor-latin'>aminoquinoline.xyz</span></b></span>. The <b style='mso-bidi-font-weight:
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
-minor-latin;mso-hansi-theme-font:minor-latin'>Rigid <span class=GramE>bodies</span></span></b>
-window will show</p>
+minor-latin;mso-hansi-theme-font:minor-latin'>Rigid bodies</span></b> window
+will show</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -1730 +1731 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image019.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=400 height=427
-src="MCSA%20in%20GSAS_files/image020.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image064.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1736 +1737 @@
 <p class=MsoNormal>If you select the <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Plot?</span></b> <span class=GramE>box</span>
-a drawing will appear</p>
-
-<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="_x0000_i1041" type="#_x0000_t75" style='width:286.5pt;height:234pt;
- visibility:visible;mso-wrap-style:square'>
+mso-hansi-theme-font:minor-latin'>Plot?</span></b> box a drawing will appear</p>
+
+<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
+ id="Picture_x0020_11" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:286.5pt;
+ height:234pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="MCSA%20in%20GSAS_files/image021.png" o:title="" croptop="13685f"
   cropbottom="15961f" cropleft="36898f" cropright="13504f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=382 height=312
-src="MCSA%20in%20GSAS_files/image022.jpg" v:shapes="_x0000_i1041"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image065.jpg" v:shapes="Picture_x0020_11"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1761 +1761 @@
   cropbottom="16027f" cropleft="37724f" cropright="12673f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=384 height=313
-src="MCSA%20in%20GSAS_files/image024.jpg" v:shapes="Picture_x0020_36"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image066.jpg" v:shapes="Picture_x0020_36"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1791 +1791 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image025.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=598 height=335
-src="MCSA%20in%20GSAS_files/image026.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image067.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1803 +1803 @@
   cropbottom="12829f" cropleft="38911f" cropright="11642f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=384 height=310
-src="MCSA%20in%20GSAS_files/image028.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image068.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1810 +1810 @@
 whose centers fall within the unit cell; the reference one is that in the lower
 left corner with C1 at the origin. You can enter values in the <span
+class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin'>x,y</span></b></span><b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin'>,z</span></b></span> boxes and
+see how the structure changes. Similarly, you can enter an angle in <span
 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
-minor-latin'>x<span class=GramE>,y,z</span></span></b></span> boxes and see how
-the structure changes. Similarly, you can enter an angle in <span class=SpellE><b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b></span>
-or a vector in the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Oi<span class=GramE>,Oj,Ok</span></span></b></span><span
+minor-latin'>Oa</span></b></span> or a vector in the <span class=SpellE><span
+class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
+"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
+minor-latin'>Oi,Oj</span></b></span><b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin'>,Ok</span></b></span><span
 style='mso-spacerun:yes'>  </span>box to see the effects of rotating the
-molecule. Each of these parameters has a defined range for the MC/SA
-optimization run we are about to do; they define the multidimensional search
-volume. Within that volume will be a number of correct solutions to the
-structure problem all related by translational and space group symmetry. One
-can limit this volume by choosing more limited ranges, but here we’ll just go
-with the default. We want to optimize the position and orientation of this
-molecule; check the <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:
-normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
-minor-latin;mso-hansi-theme-font:minor-latin'>y</span></b> &amp; <b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+molecule. Each of these parameters has a defined range for the MC/SA optimization
+run we are about to do; they define the multidimensional search volume. Within
+that volume will be a number of correct solutions to the structure problem all
+related by translational and space group symmetry. One can limit this volume by
+choosing more limited ranges, but here we’ll just go with the default. We want
+to optimize the position and orientation of this molecule; check the <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>x</span></b>,
+<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>y</span></b>
+&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>z</span></b>
 boxes and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
@@ -1838 +1842 @@
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
 minor-latin;mso-hansi-theme-font:minor-latin'>Oa</span></b></span>, <span
-class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
-"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
-minor-latin'>Oi<span class=GramE>,Oj,Ok</span></span></b></span><b
+class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin'>Oi,Oj</span></b></span><b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin'>,Ok</span></b></span><b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Vary?</span></b>
-<span class=GramE>pulldown</span>. The MC/SA window should look like</p>
-
-<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="_x0000_i1037" type="#_x0000_t75" style='width:448.5pt;height:193.5pt;
- visibility:visible;mso-wrap-style:square'>
+pulldown. The MC/SA window should look like</p>
+
+<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
+ id="Picture_x0020_15" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:448.5pt;
+ height:193.5pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="MCSA%20in%20GSAS_files/image029.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=598 height=258
-src="MCSA%20in%20GSAS_files/image030.gif" v:shapes="_x0000_i1037"><![endif]></span><span
+src="MCSA%20in%20GSAS_files/image069.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
 style='mso-spacerun:yes'> </span></p>
 
@@ -1870 +1876 @@
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> then the
-structure factors will be Pawley model values, <span class=SpellE><span
-class=GramE>Fsq</span></span><span class=GramE>(</span><span class=SpellE>hkl</span>)
-in Pawley table, and the covariance matrix developed from the refinement will
-be used for peak overlap effects in the MC/SA calculations. Alternatively, if
-you choose <b style='mso-bidi-font-weight:normal'><span style='font-family:
-"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
-minor-latin'>PWDR <span class=SpellE>Quinoli.gda</span> Bank 1 </span></b>then
-the structure factors will be those, <span class=SpellE>Fosq</span> in
-Reflection table, extracted during the Pawley refinement and the peak FWHMs
+structure factors will be Pawley model values, <span class=SpellE>Fsq</span>(<span
+class=SpellE>hkl</span>) in Pawley table, and the covariance matrix developed
+from the refinement will be used for peak overlap effects in the MC/SA
+calculations. Alternatively, if you choose <b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin'>PWDR <span class=SpellE>Quinoli.gda</span>
+Bank 1 </span></b>then the structure factors will be those, <span class=SpellE>Fosq</span>
+in Reflection table, extracted during the Pawley refinement and the peak FWHMs
 will be used for peak overlap effects in the MC/SA calculations. Notice that
-the Pawley <span class=SpellE><span class=GramE>Fsq</span></span><span
-class=GramE>(</span><span class=SpellE>hkl</span>) values are the same as the <span
-class=SpellE>Fcsq</span> Reflection List values. Here I chose <b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+the Pawley <span class=SpellE>Fsq</span>(<span class=SpellE>hkl</span>) values
+are the same as the <span class=SpellE>Fcsq</span> Reflection List values. Here
+I chose <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR <span
 class=SpellE>Quinoli.gda</span> Bank 1 </span></b>for the <b style='mso-bidi-font-weight:
@@ -1917 +1921 @@
 schedule. I also used <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>4 MC/SA runs</span></b> <span class=GramE>When</span>
-done the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-hansi-theme-font:minor-latin'>4 MC/SA runs</span></b> When done the <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
 window should look like</p>
@@ -1927 +1931 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image031.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=672 height=500
-src="MCSA%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image070.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1949 +1953 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image033.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=752 height=365
-src="MCSA%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image071.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1962 +1966 @@
   cropbottom="21002f" cropleft="39996f" cropright="10456f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=486 height=398
-src="MCSA%20in%20GSAS_files/image036.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image072.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -1968 +1972 @@
 <p class=MsoNormal>If you are lucky (like I was!) then the result is clearly a
 good solution with a very low Residual (~4.8%). This problem typically gives
-suitable solutions with Residuals of 4-5%. If your cell indexing resulted in <span
-class=GramE>a &amp;</span> b swapped, you should view the structure along b
-(green). If no good solution appears (e.g. molecules clashing), then you should
-just rerun MC/SA perhaps using more runs or more trials. Be sure to set the <b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Keep</span></b>
-box for any solutions you want to retain; the others will be cleared before the
-next MC/SA run starts. When you think you have a good one, <span class=GramE><b
+suitable solutions with Residuals of 4-5%. If your cell indexing resulted in a
+&amp; b swapped, you should view the structure along b (green). If no good
+solution appears (e.g. molecules clashing), then you should just rerun MC/SA
+perhaps using more runs or more trials. Be sure to set the <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin'>Keep</span></b> box for any
+solutions you want to retain; the others will be cleared before the next MC/SA
+run starts. When you think you have a good one, <span class=GramE><b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Select</span></b></span>
@@ -2001 +2005 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image037.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=598 height=365
-src="MCSA%20in%20GSAS_files/image038.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image073.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoNormal>This is clearly a good result (R ~ <span class=GramE>2.6%</span>!)
-and the structure</p>
+<p class=MsoNormal>This is clearly a good result (R ~ 2.6%!) and the structure</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -2014 +2017 @@
   cropbottom="16469f" cropleft="37988f" cropright="12498f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=385 height=331
-src="MCSA%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_23"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image074.jpg" v:shapes="Picture_x0020_23"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoNormal><span class=GramE>is</span> identical to the published one</p>
+<p class=MsoNormal>is identical to the published one</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -2026 +2029 @@
   cropbottom="21852f" cropleft="3509f" cropright="49103f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=385 height=301
-src="MCSA%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
-
-<p class=MsoNormal><span class=GramE>as</span> drawn by the Mercury program </p>
+src="MCSA%20in%20GSAS_files/image075.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
+
+<p class=MsoNormal>as drawn by the Mercury program </p>
 
 <p class=MsoNormal>(<a
@@ -2045 +2048 @@
   cropbottom="15938f" cropleft="37111f" cropright="13377f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=384 height=325
-src="MCSA%20in%20GSAS_files/image044.jpg" v:shapes="Picture_x0020_25"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image076.jpg" v:shapes="Picture_x0020_25"><![endif]></span></p>
 
 <p class=MsoNormal>And they will be listed in the Atoms table.</p>
@@ -2054 +2057 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image045.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
-src="MCSA%20in%20GSAS_files/image046.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image077.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
 
 <p class=MsoNormal>It is now ready for Rietveld refinement; this needs to use
@@ -2098 +2101 @@
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cryst</span></b></span><b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. <span
-class=GramE>size</span></span></b> &amp; <span class=SpellE><b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span>
-boxes and do another <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I got an <span
-class=SpellE>R<sub>wp</sub></span> ~8.5% for this. We’ve not refined atom
-positions or thermal parameters; to do this we need to describe the structure
-as a rigid body.</p>
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. size</span></b>
+&amp; <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin'>mustrain</span></b></span> boxes and do
+another <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
+I got an <span class=SpellE>R<sub>wp</sub></span> ~8.5% for this. We’ve not
+refined atom positions or thermal parameters; to do this we need to describe
+the structure as a rigid body.</p>
 
 <h2>Step 9. Rigid body model</h2>
@@ -2146 +2148 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image047.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=291
-src="MCSA%20in%20GSAS_files/image048.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image078.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -2154 +2156 @@
 corresponding atoms in the structure (C(2), C(3) &amp; C(6)). Do these in
 order; the drawing will show the shift of molecular origin and then its
-reorientation as the three atoms are selected. Press <span class=GramE><b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Ready</span></b></span>
-when done; the structure will be drawn with yellow bonds indicating that it is
-now a rigid body and not independent atoms. The <b style='mso-bidi-font-weight:
-normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
-minor-latin;mso-hansi-theme-font:minor-latin'>RB Models</span></b> window shows
-the new rigid body</p>
+reorientation as the three atoms are selected. Press <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin'>Ready</span></b> when done; the
+structure will be drawn with yellow bonds indicating that it is now a rigid
+body and not independent atoms. The <b style='mso-bidi-font-weight:normal'><span
+style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
+mso-hansi-theme-font:minor-latin'>RB Models</span></b> window shows the new
+rigid body</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -2168 +2170 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image049.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=633 height=280
-src="MCSA%20in%20GSAS_files/image050.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
-
-<p class=MsoNormal>To refine the rigid body parameters check the <b
-style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+src="MCSA%20in%20GSAS_files/image079.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
+
+<p class=MsoNormal>To refine the rigid body <span class=GramE>parameters</span>
+check the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
-<span class=GramE>box</span>, select <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>AV</span></b> from the pull down, choose <span
-class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
+box, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
-minor-latin'>Uiso</span></b></span> from the thermal parameter model and check
-its <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
-mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
-<span class=GramE>box</span>. Then do <b style='mso-bidi-font-weight:normal'><span
-style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; after a couple
-of refinement runs I got an <span class=SpellE>R<sub>wp</sub></span> ~7.9% and
-the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
+minor-latin'>AV</span></b> from the pull down, choose <span class=SpellE><b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Uiso</span></b></span>
+from the thermal parameter model and check its <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b> box. Then do <b
+style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
+mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>;
+after a couple of refinement runs I got an <span class=SpellE>R<sub>wp</sub></span>
+~7.9% and the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin'>RBModels</span></b></span> window shows the
@@ -2195 +2196 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image051.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=633 height=301
-src="MCSA%20in%20GSAS_files/image052.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
-
-<p class=MsoNormal><span class=GramE>and</span> the profile shows the fit</p>
+src="MCSA%20in%20GSAS_files/image080.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
+
+<p class=MsoNormal>and the profile shows the fit</p>
 
 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
@@ -2204 +2205 @@
  <v:imagedata src="MCSA%20in%20GSAS_files/image053.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
-src="MCSA%20in%20GSAS_files/image054.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
+src="MCSA%20in%20GSAS_files/image081.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
 
 <p class=MsoNormal>This completes the structure analysis for 3-aminoquinoline.
 Next is a more complex case involving some internal degrees of freedom in the
-molecule of a-d-<span class=GramE>lactose.</span></p>
+molecule of a-d-lactose.</p>
 
 </div>

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