Changeset 5328

Timestamp:

Aug 30, 2022 1:04:58 PM (15 months ago)

Author:

toby

Message:

fullrmc new paper update

Files:

• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/filelist.xml (modified) (2 diffs)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image001.png (deleted)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image002.png (deleted)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image003.png (deleted)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image017.png (added)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image023.png (deleted)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image024.png (added)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image031.png (added)
• Tutorials/fullrmc-SF6/fullrmc-SF6.fld/image040.png (added)
• Tutorials/fullrmc-SF6/fullrmc-SF6.html (modified) (84 diffs)
• trunk/GSASIIphsGUI.py (modified) (2 diffs)

Tutorials/fullrmc-SF6/fullrmc-SF6.fld/filelist.xml

@@ -8 +8 @@
  <o:File HRef="image021.png"/>
  <o:File HRef="image016.png"/>
- <o:File HRef="image001.png"/>
+ <o:File HRef="image017.png"/>
  <o:File HRef="image022.png"/>
  <o:File HRef="image013.png"/>
- <o:File HRef="image002.png"/>
+ <o:File HRef="image024.png"/>
  <o:File HRef="image004.png"/>
  <o:File HRef="image005.png"/>
  <o:File HRef="image025.png"/>
- <o:File HRef="image003.png"/>
+ <o:File HRef="image031.png"/>
  <o:File HRef="image006.png"/>
  <o:File HRef="image007.png"/>
@@ -21 +21 @@
  <o:File HRef="image009.png"/>
  <o:File HRef="image027.png"/>
- <o:File HRef="image023.png"/>
+ <o:File HRef="image040.png"/>
  <o:File HRef="image029.png"/>
  <o:File HRef="image010.png"/>

Tutorials/fullrmc-SF6/fullrmc-SF6.html

@@ -23 +23 @@
   <o:Author>Toby, Brian H.</o:Author>
   <o:LastAuthor>Toby, Brian H.</o:LastAuthor>
-  <o:Revision>24</o:Revision>
-  <o:TotalTime>1368</o:TotalTime>
+  <o:Revision>25</o:Revision>
+  <o:TotalTime>1372</o:TotalTime>
   <o:Created>2021-07-08T02:32:00Z</o:Created>
-  <o:LastSaved>2022-08-30T17:46:00Z</o:LastSaved>
+  <o:LastSaved>2022-08-30T18:02:00Z</o:LastSaved>
   <o:Pages>1</o:Pages>
-  <o:Words>3996</o:Words>
-  <o:Characters>22780</o:Characters>
-  <o:Lines>189</o:Lines>
+  <o:Words>3972</o:Words>
+  <o:Characters>22645</o:Characters>
+  <o:Lines>188</o:Lines>
   <o:Paragraphs>53</o:Paragraphs>
-  <o:CharactersWithSpaces>26723</o:CharactersWithSpaces>
+  <o:CharactersWithSpaces>26564</o:CharactersWithSpaces>
   <o:Version>16.00</o:Version>
  </o:DocumentProperties>
@@ -726 +726 @@
         mso-fareast-theme-font:minor-fareast;}
 h2
-        {mso-style-priority:9;
+        {mso-style-noshow:yes;
+        mso-style-priority:9;
         mso-style-qformat:yes;
         mso-style-link:"Heading 2 Char";
@@ -753 +754 @@
         font-weight:normal;}
 h3
-        {mso-style-priority:9;
+        {mso-style-noshow:yes;
+        mso-style-priority:9;
         mso-style-qformat:yes;
         mso-style-link:"Heading 3 Char";
@@ -885 +887 @@
         mso-hansi-font-family:Calibri;
         mso-hansi-theme-font:minor-latin;
-        mso-bidi-font-family:Arial;
+        mso-bidi-font-family:"Times New Roman";
         mso-bidi-theme-font:minor-bidi;
         color:#0070C0;
@@ -892 +894 @@
         mso-bidi-font-weight:normal;}
 a:link, span.MsoHyperlink
-        {mso-style-priority:99;
+        {mso-style-noshow:yes;
+        mso-style-priority:99;
         color:blue;
         text-decoration:underline;
@@ -988 +991 @@
 span.Heading2Char
         {mso-style-name:"Heading 2 Char";
+        mso-style-noshow:yes;
         mso-style-priority:9;
         mso-style-unhide:no;
@@ -995 +999 @@
         mso-bidi-font-size:13.0pt;
         font-family:"Times New Roman",serif;
+        mso-ascii-font-family:"Times New Roman";
         mso-fareast-font-family:"Times New Roman";
         mso-fareast-theme-font:major-fareast;
+        mso-hansi-font-family:"Times New Roman";
         mso-bidi-font-family:"Times New Roman";
         mso-bidi-theme-font:major-bidi;
@@ -1004 +1010 @@
 span.Heading3Char
         {mso-style-name:"Heading 3 Char";
+        mso-style-noshow:yes;
         mso-style-priority:9;
         mso-style-unhide:no;
@@ -1061 +1068 @@
         mso-bidi-font-size:11.0pt;
         font-family:"Times New Roman",serif;
+        mso-ascii-font-family:"Times New Roman";
         mso-fareast-font-family:"Times New Roman";
         mso-fareast-theme-font:minor-fareast;
+        mso-hansi-font-family:"Times New Roman";
+        mso-bidi-font-family:"Times New Roman";
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         letter-spacing:.75pt;
@@ -1079 +1089 @@
         mso-ansi-font-size:10.0pt;
         mso-bidi-font-size:10.0pt;
+        font-family:"Calibri",sans-serif;
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         mso-ascii-theme-font:minor-latin;
@@ -1085 +1096 @@
         mso-hansi-font-family:Calibri;
         mso-hansi-theme-font:minor-latin;
-        mso-bidi-font-family:Arial;
+        mso-bidi-font-family:"Times New Roman";
         mso-bidi-theme-font:minor-bidi;}
 @page WordSection1
@@ -1220 +1231 @@
         font-family:Wingdings;}
 @list l2
-        {mso-list-id:988291991;
+        {mso-list-id:1321731185;
         mso-list-type:hybrid;
-        mso-list-template-ids:278930976 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
+        mso-list-template-ids:792738618 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
 @list l2:level1
         {mso-level-number-format:bullet;
@@ -1287 +1298 @@
         font-family:Wingdings;}
 @list l3
-        {mso-list-id:1321731185;
+        {mso-list-id:1737894749;
         mso-list-type:hybrid;
-        mso-list-template-ids:792738618 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
+        mso-list-template-ids:-1132536582 67698689 67698691 67698693 67698689 67698691 67698693 67698689 67698691 67698693;}
 @list l3:level1
         {mso-level-number-format:bullet;
@@ -1353 +1364 @@
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-@list l5:level9
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-@list l6
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-@list l6:level1
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-@list l6:level7
-        {mso-level-tab-stop:none;
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-@list l6:level8
-        {mso-level-number-format:alpha-lower;
-        mso-level-tab-stop:none;
-        mso-level-number-position:left;
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-@list l6:level9
-        {mso-level-number-format:roman-lower;
-        mso-level-tab-stop:none;
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 ol
         {margin-bottom:0in;}
@@ -1558 +1389 @@
         mso-hansi-font-family:Calibri;
         mso-hansi-theme-font:minor-latin;
-        mso-bidi-font-family:Arial;
+        mso-bidi-font-family:"Times New Roman";
         mso-bidi-theme-font:minor-bidi;}
 </style>
@@ -1577 +1408 @@
 with fullrmc: SF<sub>6</sub><o:p></o:p></span></h1>
 
-<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l3 level1 lfo5'><BL><![if !supportLists]><span
+<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l2 level1 lfo2'><BL><![if !supportLists]><span
 style='mso-bidi-font-size:16.0pt;font-family:Symbol;mso-fareast-font-family:
 Symbol;mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>·<span
@@ -1612 +1443 @@
 mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
 
-<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
-"Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;
-mso-fareast-theme-font:minor-latin;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>“Fullrmc, a Rigid Body Reverse Monte Carlo
-Modeling Package Enabled with Machine Learning and Artificial Intelligence”, B.
-Aoun, <i>Jour. Comp. Chem</i>. 2016, 37, 1102-1111. DOI: <a
-href="https://doi.org/10.1002/jcc.24304">https://doi.org/10.1002/jcc.24304</a>).
-<o:p></o:p></span></p>
-
-<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
-"Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;
-mso-fareast-theme-font:minor-latin;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
-
-<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
-"Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;
-mso-fareast-theme-font:minor-latin;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
-
-<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
-"Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;
-mso-fareast-theme-font:minor-latin;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
+<p class=MsoNormal style='margin-left:.5in'><span style='mso-bidi-font-size:
+16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-font-family:
+"Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
+mso-bidi-theme-font:major-bidi'>“Atomic Stochastic Modeling &amp; Optimization
+with fullrmc”, B. Aoun, <i>J. Appl. <span class=SpellE>Cryst</span></i>. 2022, (in
+press). <o:p></o:p></span></p>
+
+<p class=MsoNormal style='margin-left:.5in'><span style='mso-bidi-font-size:
+16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-font-family:
+"Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
+mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal style='margin-left:.5in'><span style='mso-bidi-font-size:
+16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-font-family:
+"Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>“Fullrmc, a Rigid Body Reverse Monte Carlo
 Modeling Package Enabled with Machine Learning and Artificial Intelligence”, B.
@@ -1689 +1512 @@
 fullrmc. GSAS-II will create a <span class=GramE>fairly simple</span> script
 incorporating an atomic model exported from GSAS-II that runs fullrmc in a
-fairly straightforward manner. More experienced users may wish to use this script
-as a starting point to create much more sophisticated fitting approaches. </span><span
-style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
-mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
+fairly straightforward manner. More experienced users may wish to use this
+script as a starting point to create much more sophisticated fitting
+approaches. </span><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
+"Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'><o:p></o:p></span></p>
@@ -1723 +1546 @@
 "Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>is available for cloud computing via <a
-href="https://www.fullrmc.com/">fullrmc.com</a>. This cloud version also
-provides proprietary features such as machine learning.</span><span
-style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
-mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'><o:p></o:p></span></p>
+href="https://www.fullrmc.com/">fullrmc.com</a>. This cloud version also provides
+proprietary features such as machine learning.</span><span style='mso-bidi-font-size:
+16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
+mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'><o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -1826 +1648 @@
  <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
  <o:lock v:ext="edit" aspectratio="t"/>
-</v:shapetype><v:shape id="Picture_x0020_18" o:spid="_x0000_i1059" type="#_x0000_t75"
- alt="Graphical user interface, text, application, chat or text message&#10;&#10;Description automatically generated"
+</v:shapetype><v:shape id="_x0000_i1059" type="#_x0000_t75" alt="Graphical user interface, text, application, chat or text message&#10;&#10;Description automatically generated"
  style='width:565pt;height:244pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image018.png" o:title="Graphical user interface, text, application, chat or text message&#10;&#10;Description automatically generated"/>
@@ -1833 +1654 @@
 src="fullrmc-SF6.fld/image018.png"
 alt="Graphical user interface, text, application, chat or text message&#10;&#10;Description automatically generated"
-v:shapes="Picture_x0020_18"><![endif]></span><span style='mso-bidi-font-size:
-16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+v:shapes="_x0000_i1059"><![endif]></span><span style='mso-bidi-font-size:16.0pt;
+mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'><o:p></o:p></span></p>
@@ -1848 +1669 @@
 mso-bidi-theme-font:major-bidi'>If “Yes” is pressed, a message like the one
 below in the console window. The file name for the download will vary depending
-on the type of computer you have and the location where GSAS-II is installed. The
-download time may vary from many minutes to fractions of a minute. <span
-style='mso-spacerun:yes'> </span><o:p></o:p></span></p>
+on the type of computer you have and the location where GSAS-II is installed.
+The download time may vary from many minutes to fractions of a minute.<span
+style='mso-spacerun:yes'>  </span><o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -1922 +1743 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>It has been seen that the windows .exe file did
-not run at least one minimal Windows installation without installation of Microsoft-supplied
-.DLL file(s). Running the file <a
+not run at least one minimal Windows installation without installation of
+Microsoft-supplied .DLL file(s). Running the file <a
 href="https://aka.ms/vs/17/release/vc_redist.x64.exe">https://aka.ms/vs/17/release/vc_redist.x64.exe</a>
 from <a
@@ -1946 +1767 @@
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>This step is optional, but if performed you will
-follow the steps </span><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
+mso-bidi-theme-font:major-bidi'>This step is optional, but if performed you
+will follow the steps </span><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;
 mso-fareast-theme-font:minor-latin;mso-hansi-font-family:"Times New Roman";
@@ -1975 +1796 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>Start GSAS-II. Use the <b style='mso-bidi-font-weight:
-normal'>Import/Phase/from GSAS .EXP file</b> menu item to read the phase
-information for SF<sub>6 </sub>into the current GSAS-II project from file </span><b
+normal'>Import/Phase/from GSAS .EXP file</b> menu item to read the phase information
+for SF<sub>6 </sub>into the current GSAS-II project from file </span><b
 style='mso-bidi-font-weight:normal'><span style='mso-bidi-font-size:16.0pt;
 mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
@@ -1997 +1818 @@
 group <i>Im</i>3<i>m</i> (or equivalently <i>Im</i>-3<i>m</i>). While GSAS-II
 will accept the space group without inclusion of spaces, the correct input
-would separate the symmetry axes with spaces (<span class=SpellE>I m</span> 3 m).
-Enter the one lattice parameter, a=5.887. There are two atoms: S atom at 0,0,0
-and a F at 0.251,0,0.] <o:p></o:p></span></p>
+would separate the symmetry axes with spaces (<span class=SpellE>I m</span> 3
+m). Enter the one lattice parameter, a=5.887. There are two atoms: S atom at
+0,0,0 and a F at 0.251,0,0.] <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2016 +1837 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="Picture_x0020_21" o:spid="_x0000_i1058" type="#_x0000_t75" alt="Graphical user interface, application&#10;&#10;Description automatically generated"
+ id="_x0000_i1058" type="#_x0000_t75" alt="Graphical user interface, application&#10;&#10;Description automatically generated"
  style='width:634pt;height:172pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image019.png" o:title="Graphical user interface, application&#10;&#10;Description automatically generated"/>
@@ -2022 +1843 @@
 src="fullrmc-SF6.fld/image019.png"
 alt="Graphical user interface, application&#10;&#10;Description automatically generated"
-v:shapes="Picture_x0020_21"><![endif]></span><span style='mso-bidi-font-size:
-16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+v:shapes="_x0000_i1058"><![endif]></span><span style='mso-bidi-font-size:16.0pt;
+mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'><o:p></o:p></span></p>
@@ -2056 +1877 @@
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>Select the “SF6” phase tree item, if not
-already selected; then select the RMC tab. On this window, select fullrmc.<o:p></o:p></span></p>
+mso-bidi-theme-font:major-bidi'>Select the “SF6” phase tree item, if not already
+selected; then select the RMC tab. On this window, select fullrmc.<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2114 +1935 @@
 mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
 
-<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo5'><![if !supportLists]><span
+<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
 mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>·<span
@@ -2121 +1942 @@
 the three lattice multipliers to 5 <o:p></o:p></span></p>
 
-<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo5'><![if !supportLists]><span
+<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
 mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>·<span
@@ -2129 +1950 @@
 model are saved for plotting<o:p></o:p></span></p>
 
-<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo5'><![if !supportLists]><span
+<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
 mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>·<span
@@ -2137 +1958 @@
 has no effect for the first fullrmc run for a project). <o:p></o:p></span></p>
 
-<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo5'><![if !supportLists]><span
+<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
 mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>·<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
-dir=LTR></span><span style='font-size:15.0pt'>Create distance constraints to
-place hard limits on the maximum and minimum S-F and F-F distances: <o:p></o:p></span></p>
+dir=LTR></span><span style='font-size:15.0pt'>Create distance constraints to place
+hard limits on the maximum and minimum S-F and F-F distances: <o:p></o:p></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
-auto;text-indent:-.25in;mso-list:l3 level2 lfo5'><![if !supportLists]><span
+auto;text-indent:-.25in;mso-list:l2 level2 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:"Courier New";mso-fareast-font-family:"Courier New"'><span
 style='mso-list:Ignore'>o<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;
@@ -2170 +1991 @@
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
-auto;text-indent:-.25in;mso-list:l3 level2 lfo5'><![if !supportLists]><span
+auto;text-indent:-.25in;mso-list:l2 level2 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:"Courier New";mso-fareast-font-family:"Courier New"'><span
 style='mso-list:Ignore'>o<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;
@@ -2194 +2015 @@
 style='font-size:15.0pt'>.<o:p></o:p></span></p>
 
-<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo5'><![if !supportLists]><span
+<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:Symbol;mso-fareast-font-family:Symbol;
 mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>·<span
@@ -2202 +2023 @@
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
-auto;text-indent:-.25in;mso-list:l3 level2 lfo5'><![if !supportLists]><span
+auto;text-indent:-.25in;mso-list:l2 level2 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:"Courier New";mso-fareast-font-family:"Courier New"'><span
 style='mso-list:Ignore'>o<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;
@@ -2211 +2032 @@
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
-auto;text-indent:-.25in;mso-list:l3 level2 lfo5'><![if !supportLists]><span
+auto;text-indent:-.25in;mso-list:l2 level2 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:"Courier New";mso-fareast-font-family:"Courier New"'><span
 style='mso-list:Ignore'>o<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;
@@ -2220 +2041 @@
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
-auto;text-indent:-.25in;mso-list:l3 level2 lfo5'><![if !supportLists]><span
+auto;text-indent:-.25in;mso-list:l2 level2 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:"Courier New";mso-fareast-font-family:"Courier New"'><span
 style='mso-list:Ignore'>o<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;
@@ -2229 +2050 @@
 
 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
-text-indent:-.25in;mso-list:l3 level2 lfo5'><![if !supportLists]><span
+text-indent:-.25in;mso-list:l2 level2 lfo2'><![if !supportLists]><span
 style='font-size:15.0pt;font-family:"Courier New";mso-fareast-font-family:"Courier New"'><span
 style='mso-list:Ignore'>o<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;
@@ -2275 +2096 @@
   croptop="2756f" cropbottom="5296f" cropleft="3355f" cropright="3578f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=638 height=518
-src="fullrmc-SF6.fld/image001.png"
+src="fullrmc-SF6.fld/image017.png"
 alt="Graphical user interface, text, application&#10;&#10;Description automatically generated"
 v:shapes="Picture_x0020_37"><![endif]></span><span style='mso-bidi-font-size:
@@ -2324 +2145 @@
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'> =&gt;
-Execute menu command to start fullrmc. This creates either a shell script
-(fullrmc.sh) or a Windows .bat script (fullrmc.bat) to run fullrmc. A reminder
-on citations is displayed, as below: <o:p></o:p></span></p>
+Execute menu command to start fullrmc. This creates either a shell script (fullrmc.sh)
+or a Windows .bat script (fullrmc.bat) to run fullrmc. A reminder on citations
+is displayed, as below: <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2371 +2192 @@
   cropbottom="10016f" cropleft="5351f" cropright="5294f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=403 height=259
-src="fullrmc-SF6.fld/image002.png" v:shapes="Picture_x0020_1"><![endif]></span><span
+src="fullrmc-SF6.fld/image024.png" v:shapes="Picture_x0020_1"><![endif]></span><span
 style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
 mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
@@ -2382 +2203 @@
 mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
 
-<p class=MsoSubtitle><span style='font-size:16.0pt'>Step 2.4. Plot fullrmc
-results<o:p></o:p></span></p>
+<p class=MsoSubtitle><span style='font-size:16.0pt'>Step 2.4. Plot fullrmc results<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2451 +2271 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="Picture_x0020_25" o:spid="_x0000_i1050" type="#_x0000_t75" alt="Text&#10;&#10;Description automatically generated"
+ id="_x0000_i1050" type="#_x0000_t75" alt="Text&#10;&#10;Description automatically generated"
  style='width:442pt;height:280pt;visibility:visible;mso-wrap-style:square'
- o:bordertopcolor="yellow pure" o:borderleftcolor="yellow pure"
- o:borderbottomcolor="yellow pure" o:borderrightcolor="yellow pure">
+ o:bordertopcolor="black" o:borderleftcolor="black" o:borderbottomcolor="black"
+ o:borderrightcolor="black">
  <v:imagedata src="fullrmc-SF6.fld/image025.png" o:title="Text&#10;&#10;Description automatically generated"
   croptop="5099f" cropbottom="10606f" cropleft="5283f" cropright="5238f"/>
@@ -2462 +2282 @@
  <w:borderright type="single" width="6"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=444 height=282
-src="fullrmc-SF6.fld/image003.png"
-alt="Text&#10;&#10;Description automatically generated" v:shapes="Picture_x0020_25"><![endif]></span><span
+src="fullrmc-SF6.fld/image031.png"
+alt="Text&#10;&#10;Description automatically generated" v:shapes="_x0000_i1050"><![endif]></span><span
 style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
 mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
@@ -2631 +2451 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>The final atom positions generated in fullrmc
-can be imported back into GSAS-II in one of two ways for viewing or other possible
-post-analysis. The <span class=GramE>Operations</span> =&gt; “Load Supercell”
-menu command will input the atoms in the “big box” used for the model as a new
-phase. Here this will result in a structure with 1750 atoms in a unit cell with
-29.4 Å sides. One the fit results are loaded, a new phase named SF6_fullrmc
-will be created. Click on this phase to view it and then click on the “Draw
-Atoms” tab to transfer the loaded atoms into the “draw array” then click on
-“Draw Options” to update the structure plot. The figure below shows the
-structure after using the sliders to move the “Camera Distance” to ~110 Å, the
-“Z-clipping” to &gt;35 Å and the “van der Waals scale” to about 0.2. <o:p></o:p></span></p>
+can be imported back into GSAS-II in one of two ways for viewing or other
+possible post-analysis. The <span class=GramE>Operations</span> =&gt; “Load
+Supercell” menu command will input the atoms in the “big box” used for the
+model as a new phase. Here this will result in a structure with 1750 atoms in a
+unit cell with 29.4 Å sides. One the fit results are loaded, a new phase named
+SF6_fullrmc will be created. Click on this phase to view it and then click on
+the “Draw Atoms” tab to transfer the loaded atoms into the “draw array” then
+click on “Draw Options” to update the structure plot. The figure below shows
+the structure after using the sliders to move the “Camera Distance” to ~110 Å,
+the “Z-clipping” to &gt;35 Å and the “van der Waals scale” to about 0.2. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2656 +2476 @@
   cropbottom="1251f" cropleft="10164f" cropright="5265f"/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=307 height=306
-src="fullrmc-SF6.fld/image023.png" v:shapes="_x0000_i1045"><![endif]></span><span
+src="fullrmc-SF6.fld/image040.png" v:shapes="_x0000_i1045"><![endif]></span><span
 style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
 mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
@@ -2683 +2503 @@
 phase used to create it.) Since the previous step created phase named
 SF6_fullrmc, this new phase will be named SF6_fullrmc_1 so that phase names are
-unique. After clicking on “Draw Atoms” and then “Draw Options,” the “superimposed”
-cell appears as displayed below, again after the “van der Waals scale” is
-lowered to about 0.05.<o:p></o:p></span></p>
+unique. After clicking on “Draw Atoms” and then “Draw Options,” the
+“superimposed” cell appears as displayed below, again after the “van der Waals
+scale” is lowered to about 0.05.<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2740 +2560 @@
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>The previous fit in fullrmc, as well as the similar
-tutorial for </span><span class=SpellE><span style='mso-bidi-font-size:16.0pt;
-mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+mso-bidi-theme-font:major-bidi'>The previous fit in fullrmc, as well as the
+similar tutorial for </span><span class=SpellE><span style='mso-bidi-font-size:
+16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
 mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-font-family:
 "Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
@@ -2749 +2569 @@
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>, create
-energetically implausible structures for SF<sub>6</sub> molecules. The reason the
-previous model is unrealistic is that the packing forces that cause the
-molecules to shift from the crystallographic high symmetry positions and orientations
-are too small to cause any significant distortion of the SF<sub>6</sub>
+energetically implausible structures for SF<sub>6</sub> molecules. The reason
+the previous model is unrealistic is that the packing forces that cause the
+molecules to shift from the crystallographic high symmetry positions and
+orientations are too small to cause any significant distortion of the SF<sub>6</sub>
 molecule from its idealized octahedral geometry. Vibrational modes do allow for
-instantaneous distortions, by bending the F-S-F angles and stretching/compressing
-the S-F bonds, these displacements are typically small. <o:p></o:p></span></p>
+instantaneous distortions, by bending the F-S-F angles and
+stretching/compressing the S-F bonds, these displacements are typically small. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2767 +2587 @@
 mso-bidi-theme-font:major-bidi'>The unrealistic model found in <span
 class=SpellE>RMCProfile</span> as well as here in Step 2, results from the
-fitting process using atomic shifts to treat two different phenomena, static and
-vibrational disorder. Even at 0 K, atoms are in constant <span class=GramE>motion</span>
-and this gives rise to broadening of PDF peaks. Note that here it is this instantaneous
-vibrational distortion that broadens the first two peaks, corresponding to the
-S-F bond and the F-F next-nearest distance, not static disorder. The static
-displacements of the molecules from their idealized positions could be where
-the S atoms move from the ideal locations at (0,0,0) and (<span class=GramE>½,½</span>,½)
-and/or where the molecule rotates so that the SF bonds are no longer oriented along
-the unit cell axes. <o:p></o:p></span></p>
+fitting process using atomic shifts to treat two different phenomena, static
+and vibrational disorder. Even at 0 K, atoms are in constant <span class=GramE>motion</span>
+and this gives rise to broadening of PDF peaks. Note that here it is this
+instantaneous vibrational distortion that broadens the first two peaks,
+corresponding to the S-F bond and the F-F next-nearest distance, not static
+disorder. The static displacements of the molecules from their idealized
+positions could be where the S atoms move from the ideal locations at (0,0,0)
+and (<span class=GramE>½,½</span>,½) and/or where the molecule rotates so that
+the SF bonds are no longer oriented along the unit cell axes. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2787 +2607 @@
 mso-bidi-theme-font:major-bidi'>One of the advantages of fullrmc is that it is
 a framework where nearly any model can be evolved using virtually any protocol
-that one can devise, but it should also be understood that many features of fullrmc
-are not available within the GSAS-II GUI. To access the full power of fullrmc one
-must edit fullrmc scripts manually or use the fullrmc.com interface. Note however,
-that if GSAS-II does not provide access to desired fullrmc features, the scripts
-created by GSAS-II may still be of value as a starting point for customized use.
-<o:p></o:p></span></p>
+that one can devise, but it should also be understood that many features of
+fullrmc are not available within the GSAS-II GUI. To access the full power of
+fullrmc one must edit fullrmc scripts manually or use the fullrmc.com
+interface. Note however, that if GSAS-II does not provide access to desired
+fullrmc features, the scripts created by GSAS-II may still be of value as a
+starting point for customized use. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2803 +2623 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>In the second part of this <span class=GramE>tutorial</span>
-we will use the fullrmc software to pack idealized octahedral SF<sub>6</sub>
-molecules as rigid units into a supercell but with displacements and/or
-rotations of these molecules, but we will not allow these units to distort. <o:p></o:p></span></p>
+we will use the fullrmc software to pack idealized octahedral SF<sub>6</sub> molecules
+as rigid units into a supercell but with displacements and/or rotations of
+these molecules, but we will not allow these units to distort. <o:p></o:p></span></p>
 
 <p class=MsoSubtitle><span style='font-size:16.0pt;mso-fareast-font-family:
@@ -2820 +2640 @@
 mso-bidi-theme-font:major-bidi'>First, we need to create a single discrete SF<sub>6</sub>
 molecular unit so that we can designate this as a rigid unit. This requires
-lowering symmetry. Then we can use this discrete molecule as a building block for
-our supercell. <o:p></o:p></span></p>
+lowering symmetry. Then we can use this discrete molecule as a building block
+for our supercell. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2832 +2652 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>Start by opening the SF6fit.gpx file created in
-the previous step (or repeat the instructions in Step 2.1 to create the asymmetric
-unit again.) In the Atoms tab of the SF6 Phase tree entry, note that the
-asymmetric unit has two atoms, as shown below:<o:p></o:p></span></p>
+the previous step (or repeat the instructions in Step 2.1 to create the
+asymmetric unit again.) In the Atoms tab of the SF6 Phase tree entry, note that
+the asymmetric unit has two atoms, as shown below:<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -2854 +2674 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>The space group here, <i>Im</i>-3<i>m</i>, has
-24 general symmetry operations; these are doubled by a center of symmetry generator
-and doubled again by the body centering generator, yielding a total of 96
-symmetry operations. Both the F and S atoms are on special positions, so that
-the unit cell contains 2 S atoms and 12 F atoms, as noted by the site
+24 general symmetry operations; these are doubled by a center of symmetry
+generator and doubled again by the body centering generator, yielding a total
+of 96 symmetry operations. Both the F and S atoms are on special positions, so
+that the unit cell contains 2 S atoms and 12 F atoms, as noted by the site
 multiplicities shown above. If we reduce the symmetry to P 1, we will obtain an
 asymmetric unit with two SF<sub>6</sub> molecular units. This would work for
@@ -2874 +2694 @@
 
 <p class=MsoListParagraph style='margin-left:.75in;mso-add-space:auto;
-text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
+text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
 style='font-size:15.0pt'><span style='mso-list:Ignore'>1)<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp; </span></span></span><![endif]><span
@@ -2884 +2704 @@
 
 <h3 style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="_x0000_i1042" type="#_x0000_t75" style='width:331pt;height:377pt;
- visibility:visible;mso-wrap-style:square'>
+ id="Picture_x0020_18" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:331pt;
+ height:377pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image026.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=331 height=377
-src="fullrmc-SF6.fld/image026.png" v:shapes="_x0000_i1042"><![endif]></span></h3>
-
-<p class=MsoListParagraph><span style='font-size:15.0pt'>This will open a window
-for space group input (as below). Enter “I 1” (“<span class=SpellE>i</span> 1”
-is also fine but note that at least one space between the “I” and the digit “1”
-is needed so that GSAS-II can interpret the space group properly.) <o:p></o:p></span></p>
+src="fullrmc-SF6.fld/image026.png" v:shapes="Picture_x0020_18"><![endif]></span></h3>
+
+<p class=MsoListParagraph><span style='font-size:15.0pt'>This will open a
+window for space group input (as below). Enter “I 1” (“<span class=SpellE>i</span>
+1” is also fine but note that at least one space between the “I” and the digit
+“1” is needed so that GSAS-II can interpret the space group properly.) <o:p></o:p></span></p>
 
 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bidi-font-size:
@@ -2948 +2768 @@
 mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
-mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>Next, press
-OK to perform the transformation. A new phase named “SF6 <span class=SpellE>abc</span>”
-is created (<span class=SpellE>abc</span> here indicates that the a, b &amp; c axes
-are retained in their original order). To help remind me which phase has lowered
-symmetry, I renamed this to SF6-I1 with the Phase name entry on the General
-tab, but this action is optional. <o:p></o:p></span></p>
+mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>Next,
+press OK to perform the transformation. A new phase named “SF6 <span
+class=SpellE>abc</span>” is created (<span class=SpellE>abc</span> here
+indicates that the a, b &amp; c axes are retained in their original order). To
+help remind me which phase has lowered symmetry, I renamed this to SF6-I1 with
+the Phase name entry on the General tab, but this action is optional. <o:p></o:p></span></p>
 
 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bidi-font-size:
@@ -2959 +2779 @@
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi;
-mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1039" type="#_x0000_t75"
- style='width:370pt;height:115pt;visibility:visible;mso-wrap-style:square'>
+mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_21" o:spid="_x0000_i1039"
+ type="#_x0000_t75" style='width:370pt;height:115pt;visibility:visible;
+ mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image032.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=370 height=115
-src="fullrmc-SF6.fld/image032.png" v:shapes="_x0000_i1039"><![endif]></span><span
+src="fullrmc-SF6.fld/image032.png" v:shapes="Picture_x0020_21"><![endif]></span><span
 style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
 mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
@@ -2977 +2798 @@
 mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
-mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>Note that
-now that the asymmetric unit contains 1 S atom and 6 F atoms, as desired:<o:p></o:p></span></p>
+mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>Note
+that now that the asymmetric unit contains 1 S atom and 6 F atoms, as desired:<o:p></o:p></span></p>
 
 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bidi-font-size:
@@ -3008 +2829 @@
 major-bidi;mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>
-selecting the Draw Atoms tab shows us that the asymmetric unit does not yet contain
-a discrete SF<sub>6</sub> unit:<o:p></o:p></span></p>
+selecting the Draw Atoms tab shows us that the asymmetric unit does not yet
+contain a discrete SF<sub>6</sub> unit:<o:p></o:p></span></p>
 
 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bidi-font-size:
@@ -3029 +2850 @@
 
 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
-text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
+text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
 style='font-size:15.0pt'><span style='mso-list:Ignore'>2)<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp; </span></span></span><![endif]><span
@@ -3043 +2864 @@
 
 <h3 style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="_x0000_i1036" type="#_x0000_t75" style='width:212pt;height:330pt;
- visibility:visible;mso-wrap-style:square'>
+ id="Picture_x0020_24" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:212pt;
+ height:330pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image028.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=212 height=330
-src="fullrmc-SF6.fld/image028.png" v:shapes="_x0000_i1036"><![endif]></span></h3>
+src="fullrmc-SF6.fld/image028.png" v:shapes="Picture_x0020_24"><![endif]></span></h3>
 
 <h3><o:p>&nbsp;</o:p></h3>
@@ -3055 +2876 @@
 the last three F atoms). In the next window, select that we want to place atoms
 closest to the unit cell origin. This command will generate all <span
-class=GramE>the <span style='mso-spacerun:yes'> </span>symmetry</span>-related
+class=GramE>the<span style='mso-spacerun:yes'>  </span>symmetry</span>-related
 positions for each atom, as well as considering unit cell translations and will
 select from the generated locations the position closest to (0,0,0). <o:p></o:p></span></p>
 
 <h3 style='margin-left:.5in'><span style='font-size:15.0pt;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
- id="_x0000_i1035" type="#_x0000_t75" style='width:223pt;height:207pt;
- visibility:visible;mso-wrap-style:square'>
+ id="Picture_x0020_25" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:223pt;
+ height:207pt;visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image039.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=223 height=207
-src="fullrmc-SF6.fld/image039.png" v:shapes="_x0000_i1035"><![endif]></span><span
+src="fullrmc-SF6.fld/image039.png" v:shapes="Picture_x0020_25"><![endif]></span><span
 style='font-size:15.0pt'><o:p></o:p></span></h3>
 
@@ -3073 +2894 @@
 
 <p class=MsoListParagraphCxSpMiddle><span style='font-size:15.0pt;mso-no-proof:
-yes'><!--[if gte vml 1]><v:shape id="_x0000_i1034" type="#_x0000_t75" style='width:281pt;
- height:234pt;visibility:visible;mso-wrap-style:square'>
+yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1034"
+ type="#_x0000_t75" style='width:281pt;height:234pt;visibility:visible;
+ mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image035.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=281 height=234
-src="fullrmc-SF6.fld/image035.png" v:shapes="_x0000_i1034"><![endif]></span><span
+src="fullrmc-SF6.fld/image035.png" v:shapes="Picture_x0020_26"><![endif]></span><span
 style='font-size:15.0pt'><o:p></o:p></span></p>
 
@@ -3083 +2905 @@
 
 <p class=MsoListParagraphCxSpLast><span style='font-size:15.0pt'>Suggestion:
-Use File -&gt; “Save Project as…” to save this project under a new name. Here, I
-used “SF6_I1”.<o:p></o:p></span></p>
+Use File -&gt; “Save Project as…” to save this project under a new name. Here,
+I used “SF6_I1”.<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3100 +2922 @@
 <p class=MsoSubtitle><span style='font-size:16.0pt'>Step 4.1. Setup fullrmc<o:p></o:p></span></p>
 
-<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo7'><![if !supportLists]><span
+<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
@@ -3106 +2928 @@
 SF6_I1, and change the supercell parameters to 5x5x5 as before and likewise
 select 100 sets of 5K cycles. Also, as was done in step 2.2, we load the
-Neutron G(r) PDF, file sf6_190_gr.dat file and the neutron S(Q)-1 file sf6_190_fq.dat.
-</p>
+Neutron G(r) PDF, file sf6_190_gr.dat file and the neutron S(Q)-1 file
+sf6_190_fq.dat. </p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo7'><![if !supportLists]><span
+<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </span></span></span><![endif]><span dir=LTR></span>However, instead of setting
 bond distances as bonding constraints, in this simulation we want to define the
-SF<sub>6</sub> unit as a group of atoms that should be moved as a rigid unit. Note
-that fullrmc does allow both bond constraints and rigid bodies to be used at
-the same time, but for this fit this is not needed. Rigid bodies are defined by
-grouping together the atoms within the body. Do this by pressing the “Define
+SF<sub>6</sub> unit as a group of atoms that should be moved as a rigid unit.
+Note that fullrmc does allow both bond constraints and rigid bodies to be used
+at the same time, but for this fit this is not needed. Rigid bodies are defined
+by grouping together the atoms within the body. Do this by pressing the “Define
 atom group” button. When this is done an atom selection window is opened, as
 shown below: </p>
@@ -3127 +2949 @@
 mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
 mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi;
-mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1033" type="#_x0000_t75"
- style='width:327pt;height:282pt;visibility:visible;mso-wrap-style:square'>
+mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1033"
+ type="#_x0000_t75" style='width:327pt;height:282pt;visibility:visible;
+ mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image036.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=327 height=282
-src="fullrmc-SF6.fld/image036.png" v:shapes="_x0000_i1033"><![endif]></span><span
+src="fullrmc-SF6.fld/image036.png" v:shapes="Picture_x0020_27"><![endif]></span><span
 style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
 mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
@@ -3144 +2967 @@
 <p class=MsoNormal style='margin-left:.25in'>In this window we select all seven
 atoms will be in the group. Note that now a group is now listed with seven
-atoms on the fullrmc page (shown below). Also note that the default “Group refinement
-mode” will both rotate and translate the group. </p>
+atoms on the fullrmc page (shown below). Also note that the default “Group
+refinement mode” will both rotate and translate the group. </p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
+<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-</span></span></span><![endif]><span dir=LTR></span>We previously used bond-constraints
-to limit the distortion of the SF<sub>6</sub> molecules, but since they are now
-rigid units, these constraints are no longer needed. Thus, we can uncheck the “Use
-bond constraints” box to remove them. Note that leaving the default values of
-zeros for all distances also causes bond-constraints to be ignored, but the
-prior choice also simplifies the input screen.</p>
-
-<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span
+</span></span></span><![endif]><span dir=LTR></span>We previously used
+bond-constraints to limit the distortion of the SF<sub>6</sub> molecules, but
+since they are now rigid units, these constraints are no longer needed. Thus,
+we can uncheck the “Use bond constraints” box to remove them. Note that leaving
+the default values of zeros for all distances also causes bond-constraints to
+be ignored, but the prior choice also simplifies the input screen.</p>
+
+<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
 style='font-family:Symbol;mso-fareast-font-family:Symbol;mso-bidi-font-family:
 Symbol'><span style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-</span></span></span><![endif]><span dir=LTR></span>We also need to set the
-vibrational amplitudes for the S and F atoms, by checking the “Add thermal broadening”
-box. Values to use here are not obvious and might need to be tweaked later, but
-one would expect more motion from the lighter F atom than the heavier S atom. I
+</span></span></span><![endif]><span dir=LTR></span>We also need to set the vibrational
+amplitudes for the S and F atoms, by checking the “Add thermal broadening” box.
+Values to use here are not obvious and might need to be tweaked later, but one
+would expect more motion from the lighter F atom than the heavier S atom. I
 used as input values on the order of what I might expect for <span
 class=SpellE>U<sub>iso</sub></span> for S and F, 0.02 Å<sup>2</sup> and 0.03 Å<sup>2</sup>,
@@ -3174 +2997 @@
 
 <h3><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29"
- o:spid="_x0000_i1032" type="#_x0000_t75" style='width:656pt;height:541pt;
+ o:spid="_x0000_i1032" type="#_x0000_t75" style='width:655pt;height:541pt;
  visibility:visible;mso-wrap-style:square'>
  <v:imagedata src="fullrmc-SF6.fld/image030.png" o:title=""/>
-</v:shape><![endif]--><![if !vml]><img border=0 width=656 height=541
+</v:shape><![endif]--><![if !vml]><img border=0 width=655 height=541
 src="fullrmc-SF6.fld/image030.png" v:shapes="Picture_x0020_29"><![endif]></span></h3>
 
@@ -3192 +3015 @@
 <p class=MsoSubtitle><span style='font-size:16.0pt'>Step 4.2. Perform fit <o:p></o:p></span></p>
 
-<p class=MsoNormal>As was done in Step 2.3, we launch the fullrmc fit by using the
-<span class=GramE>Operations</span> =&gt; “Setup RMC” menu command to create a <span
-style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>script
-of fullrmc commands</span> named <span style='mso-fareast-font-family:Calibri;
-mso-fareast-theme-font:minor-latin'>SF6fit-SF6-I1-fullrmc.py.<o:p></o:p></span></p>
+<p class=MsoNormal>As was done in Step 2.3, we launch the fullrmc fit by using
+the <span class=GramE>Operations</span> =&gt; “Setup RMC” menu command to
+create a <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
+minor-latin'>script of fullrmc commands</span> named <span style='mso-fareast-font-family:
+Calibri;mso-fareast-theme-font:minor-latin'>SF6fit-SF6-I1-fullrmc.py.<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3223 +3046 @@
 mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
 
-<p class=MsoSubtitle><span style='font-size:16.0pt'>Step 4.3. Analysis of results<o:p></o:p></span></p>
+<p class=MsoSubtitle><span style='font-size:16.0pt'>Step 4.3. Analysis of
+results<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3231 +3055 @@
 class=GramE>Operations</span> =&gt; Plot as well as the Operations =&gt; “Load
 Supercell” menu commands. The PDF and F(Q) are not as well fit as before, but
-this is expected as the number of degrees of freedom has been reduced by a factor
-of &gt;3. (Previously there were 3*1750 degrees of freedom, but here only 6*250
-are used, because free atoms have three <span class=GramE>coordinates</span>
+this is expected as the number of degrees of freedom has been reduced by a
+factor of &gt;3. (Previously there were 3*1750 degrees of freedom, but here
+only 6*250 are used, because free atoms have three <span class=GramE>coordinates</span>
 but rigid groups have three coordinates and three orientation parameters). The
 fit to G(r) is also showing that the crystallographic fit slightly
@@ -3258 +3082 @@
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>To obtain plots from fullrmc that can be zoomed,
-use these commands inside the fullrmc console window: <o:p></o:p></span></p>
+mso-bidi-theme-font:major-bidi'>To obtain plots from fullrmc that can be
+zoomed, use these commands inside the fullrmc console window: <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3291 +3115 @@
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>This shortening is expected, as when thermal ellipsoids
-are used to fit a hollow bowl-shaped distribution of atomic positions, the
-ellipsoid center is placed inside the “bowl”. This peak displacement could be
-corrected by repeating this process by editing the F atom <i>x</i> position [from
-0.251 to 0.266 (= </span><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
-"Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;
-mso-fareast-theme-font:minor-latin;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
+mso-bidi-theme-font:major-bidi'>This shortening is expected, as when thermal
+ellipsoids are used to fit a hollow bowl-shaped distribution of atomic
+positions, the ellipsoid center is placed inside the “bowl”. This peak
+displacement could be corrected by repeating this process by editing the F atom
+<i>x</i> position [from 0.251 to 0.266 (= </span><span style='mso-bidi-font-size:
+16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-font-family:
+"Times New Roman";mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi;color:black'>0.251 * 1.56/1.47</span><span
 style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
 mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>)] in the <i>Im</i>3<i>m</i> setting and then by
-repeating the commands in steps 3 and 4 above. We will skip this here to save
-time. <o:p></o:p></span></p>
+mso-bidi-theme-font:major-bidi'>)] in the <i>Im</i>3<i>m</i> setting and then
+by repeating the commands in steps 3 and 4 above. We will skip this here to
+save time. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3353 +3177 @@
 distorted. This becomes clear by expanding the scale to look at individual
 molecules. Optionally, changing the Draw Atoms representation from “<span
-class=SpellE>vdW</span> balls” to “balls and sticks” (double-click on the “Style”
-column label) also helps make this clear. <o:p></o:p></span></p>
+class=SpellE>vdW</span> balls” to “balls and sticks” (double-click on the
+“Style” column label) also helps make this clear. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3391 +3215 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>We can compare a model where the molecule
-center is allowed to move, but unlike before, the molecular axes will not be allowed
-to move from their alignment with the <i>a</i>, <i>b</i> &amp; <i>c</i> axes by
-changing the “Group refinement mode” from “Rotate &amp; Translate” to “Translate
-only”, as shown below:<o:p></o:p></span></p>
+center is allowed to move, but unlike before, the molecular axes will not be
+allowed to move from their alignment with the <i>a</i>, <i>b</i> &amp; <i>c</i>
+axes by changing the “Group refinement mode” from “Rotate &amp; Translate” to
+“Translate only”, as shown below:<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3418 +3242 @@
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>So that we do not overwrite the previous fit, save
-the project with a new name. Here I use “SF6fitT.gpx”. After running the simulation
-using the <span class=GramE>Operations</span> =&gt; “Setup RMC” and then </span><span
-style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
+mso-bidi-theme-font:major-bidi'>So that we do not overwrite the previous fit,
+save the project with a new name. Here I use “SF6fitT.gpx”. After running the
+simulation using the <span class=GramE>Operations</span> =&gt; “Setup RMC” and
+then </span><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
 mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
 minor-latin;mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
@@ -3442 +3266 @@
 "Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>Viewing the atoms, and looking closely at different
-molecules, it becomes clear that the S-F bonds remain aligned with the cell
-axes, but the molecules are displaced from alignment in columns. <o:p></o:p></span></p>
+mso-bidi-theme-font:major-bidi'>Viewing the atoms, and looking closely at
+different molecules, it becomes clear that the S-F bonds remain aligned with
+the cell axes, but the molecules are displaced from alignment in columns. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3466 +3290 @@
 mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
 
-<h2>6. Perform a Constrained PDF Fit for SF6 with Rotations only<o:p></o:p></h2>
+<h2>6. Perform a Constrained PDF Fit for SF6 with Rotations only</h2>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3477 +3301 @@
 mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
 mso-bidi-theme-font:major-bidi'>We can compare a model where the molecule
-center is not allowed to move, but unlike before, the molecular axes will be allowed
-to move from their alignment with the <i>a</i>, <i>b</i> &amp; <i>c</i> axes by
-changing the “Group refinement mode” from “Translate only” to “Rotate only”, as
-shown below:<o:p></o:p></span></p>
+center is not allowed to move, but unlike before, the molecular axes will be
+allowed to move from their alignment with the <i>a</i>, <i>b</i> &amp; <i>c</i>
+axes by changing the “Group refinement mode” from “Translate only” to “Rotate
+only”, as shown below:<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
@@ -3507 +3331 @@
 mso-bidi-theme-font:major-bidi'>Again, so that we do not overwrite the previous
 fit, save the project with a new name. Here I use “SF6fitR.gpx”. After running
-the simulation using the <span class=GramE>Operations</span> =&gt; “Setup RMC” and
-then </span><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
-mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
-minor-latin;mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
-mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>the </span><span
-style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:"Times New Roman";
-mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>Operations =&gt; Execute menu commands to start
-fullrmc and use of Operations =&gt; Plot after completion of the fullrmc run,
-the results show the F(Q) Std. Err value is 12.06 and the R(r) Std. Err value
-is 28.06, significantly worse that both of the previous results. Thus, we can
-conclude that rotation of the molecules is less important for a fit to the
-experimental data than the translation of the molecules.<o:p></o:p></span></p>
-
-<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
-"Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
-
-<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
-"Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
-mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
-mso-bidi-theme-font:major-bidi'>By viewing a column of molecules in this fit, it
-is seen that the yellow S atoms have remained aligned in columns, but the
+the simulation using the <span class=GramE>Operations</span> =&gt; “Setup RMC”
+and then </span><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
+"Times New Roman";mso-ascii-theme-font:major-bidi;mso-fareast-font-family:Calibri;
+mso-fareast-theme-font:minor-latin;mso-hansi-font-family:"Times New Roman";
+mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
+mso-bidi-theme-font:major-bidi'>the </span><span style='mso-bidi-font-size:
+16.0pt;mso-ascii-font-family:"Times New Roman";mso-ascii-theme-font:major-bidi;
+mso-hansi-font-family:"Times New Roman";mso-hansi-theme-font:major-bidi;
+mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:major-bidi'>Operations
+=&gt; Execute menu commands to start fullrmc and use of Operations =&gt; Plot
+after completion of the fullrmc run, the results show the F(Q) Std. Err value
+is 12.06 and the R(r) Std. Err value is 28.06, significantly worse that both of
+the previous results. Thus, we can conclude that rotation of the molecules is
+less important for a fit to the experimental data than the translation of the
+molecules.<o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
+"Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
+mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
+mso-bidi-theme-font:major-bidi'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='mso-bidi-font-size:16.0pt;mso-ascii-font-family:
+"Times New Roman";mso-ascii-theme-font:major-bidi;mso-hansi-font-family:"Times New Roman";
+mso-hansi-theme-font:major-bidi;mso-bidi-font-family:"Times New Roman";
+mso-bidi-theme-font:major-bidi'>By viewing a column of molecules in this fit,
+it is seen that the yellow S atoms have remained aligned in columns, but the
 molecules have been rotated around those positions. <o:p></o:p></span></p>
 

trunk/GSASIIphsGUI.py

@@ -5236 +5236 @@
             mainSizer = wx.BoxSizer(wx.VERTICAL)
             mainSizer.Add(wx.StaticText(G2frame.FRMC,label=
-''' "Fullrmc, a Rigid Body Reverse Monte Carlo Modeling Package Enabled with 
-Machine Learning and Artificial Intelligence", B. Aoun, Jour. Comp. Chem. 
-(2016), 37, 1102-1111. doi: https://doi.org/10.1002/jcc.24304; www.fullrmc.com
+'''* "Atomic Stochastic Modeling & Optimization with fullrmc", B. Aoun, J. Appl. Cryst. 2022, (in press);
+* "Fullrmc, a Rigid Body Reverse Monte Carlo Modeling Package Enabled with Machine Learning and Artificial 
+   Intelligence", B. Aoun, Jour. Comp. Chem. (2016), 37, 1102-1111. doi: https://doi.org/10.1002/jcc.24304; 
+* www.fullrmc.com
  '''))
             # if G2pwd.findfullrmc() is None:
@@ -6726 +6727 @@
         G2G.G2MessageBox(G2frame,
 '''For use of fullrmc, please cite:
+
+      "Atomic Stochastic Modeling & Optimization 
+      with fullrmc", B. Aoun, J. Appl. Cryst. 2022, 
+      (in press). 
+
       "Fullrmc, a Rigid Body Reverse Monte Carlo 
       Modeling Package Enabled with Machine Learning