Changeset 3718 for Tutorials

Timestamp:

Nov 5, 2018 5:30:35 AM (5 years ago)

Author:

toby

Message:

restore lost Hold list; new tutorials; cleanup naming in constraint docs

Location:

Tutorials

Files:

• CWInstDemo/FindProfParamCW.htm (modified) (26 diffs)
• CWInstDemo/FindProfParamCW_files/filelist.xml (modified) (1 diff)
• CWInstDemo/FindProfParamCW_files/image093.png (added)
• CWInstDemo/FindProfParamCW_files/image094.png (added)
• CWInstDemo/FindProfParamCW_files/image095.png (added)
• CWInstDemo/FindProfParamCW_files/image096.png (added)
• CWInstDemo/FindProfParamCW_files/image097.png (added)
• CWInstDemo/FindProfParamCW_files/image098.png (added)
• CWInstDemo/FindProfParamCW_files/image099.png (added)
• CWInstDemo/FindProfParamCW_files/image100.png (added)
• CWInstDemo/FindProfParamCW_files/image101.png (added)
• CWInstDemo/FindProfParamCW_files/image102.png (added)
• CWInstDemo/data/NIST660CBI.gsas (added)
• FPAfit (added)
• FPAfit/FPAfit.htm (added)
• FPAfit/FPAfit_files (added)
• FPAfit/FPAfit_files/filelist.xml (added)
• FPAfit/FPAfit_files/image001.png (added)
• FPAfit/FPAfit_files/image002.png (added)
• FPAfit/FPAfit_files/image003.png (added)
• FPAfit/FPAfit_files/image004.png (added)
• FPAfit/FPAfit_files/image005.png (added)
• FPAfit/FPAfit_files/image006.png (added)
• FPAfit/FPAfit_files/image007.png (added)
• FPAfit/FPAfit_files/image008.png (added)
• FPAfit/FPAfit_files/image009.png (added)
• FPAfit/FPAfit_files/image010.png (added)
• FPAfit/FPAfit_files/image011.png (added)
• FPAfit/FPAfit_files/image012.png (added)
• FPAfit/FPAfit_files/image013.png (added)
• FPAfit/FPAfit_files/image014.png (added)
• FPAfit/FPAfit_files/image015.png (added)
• FPAfit/FPAfit_files/image016.png (added)
• FPAfit/FPAfit_files/image017.png (added)
• FPAfit/FPAfit_files/image018.png (added)
• FPAfit/FPAfit_files/image019.png (added)
• FPAfit/FPAfit_files/image020.png (added)
• FPAfit/FPAfit_files/image021.png (added)
• FPAfit/FPAfit_files/image022.png (added)
• FPAfit/FPAfit_files/image023.png (added)
• FPAfit/FPAfit_files/image024.png (added)
• FPAfit/FPAfit_files/image025.png (added)
• FPAfit/FPAfit_files/themedata.xml (added)
• FitPeaks/Fit Peaks.htm (modified) (1 diff)
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• Magnetic-I/Magnetic Structures-I_files/image011.png (modified) (1 prop) (previous)
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Tutorials/CWInstDemo/FindProfParamCW.htm

@@ -25 +25 @@
   <o:Author>Brian Toby</o:Author>
   <o:LastAuthor>Brian Toby</o:LastAuthor>
-  <o:Revision>4</o:Revision>
-  <o:TotalTime>308</o:TotalTime>
+  <o:Revision>6</o:Revision>
+  <o:TotalTime>372</o:TotalTime>
   <o:Created>2018-04-21T19:50:00Z</o:Created>
-  <o:LastSaved>2018-08-23T20:44:00Z</o:LastSaved>
-  <o:Pages>13</o:Pages>
-  <o:Words>2546</o:Words>
-  <o:Characters>14518</o:Characters>
+  <o:LastSaved>2018-11-04T06:56:00Z</o:LastSaved>
+  <o:Pages>15</o:Pages>
+  <o:Words>3160</o:Words>
+  <o:Characters>18013</o:Characters>
   <o:Company>Argonne National Laboratory</o:Company>
-  <o:Lines>120</o:Lines>
-  <o:Paragraphs>34</o:Paragraphs>
-  <o:CharactersWithSpaces>17030</o:CharactersWithSpaces>
+  <o:Lines>150</o:Lines>
+  <o:Paragraphs>42</o:Paragraphs>
+  <o:CharactersWithSpaces>21131</o:CharactersWithSpaces>
   <o:Version>14.0</o:Version>
  </o:DocumentProperties>
@@ -382 +382 @@
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         mso-font-pitch:variable;
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+        mso-font-signature:1 134676480 16 0 131072 0;}
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@@ -520 +520 @@
         {mso-style-noshow:yes;
         mso-style-priority:99;
+        mso-margin-top-alt:auto;
+        margin-right:0in;
+        mso-margin-bottom-alt:auto;
+        margin-left:0in;
+        mso-pagination:widow-orphan;
         font-size:10.0pt;
         font-family:Times;
@@ -717 +722 @@
 </style>
 <![endif]--><!--[if gte mso 9]><xml>
- <o:shapedefaults v:ext="edit" spidmax="1074"/>
+ <o:shapedefaults v:ext="edit" spidmax="1026"/>
 </xml><![endif]--><!--[if gte mso 9]><xml>
  <o:shapelayout v:ext="edit">
@@ -733 +738 @@
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
 
-<p class=MsoNormal>A video version of this tutorial is available at <span
-style='mso-field-code:" HYPERLINK \0022https\:\/\/anl\.box\.com\/v\/FindProfParamCW\0022 \\t \0022_blank\0022 "'><span
-class=MsoHyperlink><b>https://anl.box.com/v/FindProfParamCW</b></span></span></p>
-
-<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
-
-<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is to
-determine approximate instrument profile parameters by a quick peak fit to a
+<p class=MsoNormal>A video version of the first two parts of this tutorial is
+available at <a href="https://anl.box.com/v/FindProfParamCW"><b>https://anl.box.com/v/FindProfParamCW</b></a></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is
+to determine approximate instrument profile parameters by a quick peak fit to a
 sample with a lab diffractometer. Ideally, one should use a material or mixture
 of materials that has peaks over the entire range where you collect data and
@@ -755 +759 @@
 style='font-size:14.0pt'>Note</span></b><span style='font-size:14.0pt'> that it
 is highly recommended to collect reference data to a much higher 2theta angle
-than here. What is done here serves as an example, and is sufficient only if
-one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
+than here. What is done in this part serves as an example, and is sufficient
+only if one will never collect and use data above 70 degrees (unlikely!). <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
@@ -774 +778 @@
 mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
 <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
-class=SpellE>Brucker</span> RAW file</b> to read </span><span style='font-size:
+class=SpellE>Bruker</span> RAW file</b> to read </span><span style='font-size:
 14.0pt;font-family:Courier'>file </span><span style='font-size:14.0pt;
 font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
@@ -782 +786 @@
 directory (download from <a
 href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
-After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p>
+After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
@@ -792 +796 @@
 
 <p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
-titled, "Choose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
-Scan 1 (or Cancel for default)" since we do not have a set of parameters to
-read, we must use a default set. <b style='mso-bidi-font-weight:normal'>Press
-Cancel</b>.<o:p></o:p></span></p>
+titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
+LaB6_Jan2018.raw Scan 1 (or Cancel for default)&quot; since we do not have a
+set of parameters to read, we must use a default set. <b style='mso-bidi-font-weight:
+normal'>Press Cancel</b>.<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
@@ -858 +862 @@
 normal'>Click on the Limits</b> data tree item, and either change the <span
 class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
-style='mso-bidi-font-weight:normal'>"drag" the green line to the right</b> to
-approximately 20 degrees. <o:p></o:p></span></p>
+style='mso-bidi-font-weight:normal'>&quot;drag&quot; the green line to the
+right</b> to approximately 20 degrees. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
@@ -877 +881 @@
 
 <p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
-style='mso-bidi-font-weight:normal'>click on the "Peak List</b>" data tree item.
-Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
+style='mso-bidi-font-weight:normal'>click on the &quot;Peak List</b>&quot; data
+tree item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
@@ -893 +897 @@
 style='font-size:14.0pt'>Move</span></b><span style='font-size:14.0pt'> the
 mouse to any of the data points close to the <b style='mso-bidi-font-weight:
-normal'>top of the first peak and click </b>the left mouse button. A line will
-be drawn through the peak and the position will be added to the peak table and
-a line marking this is added to the plot, as below. <o:p></o:p></span></p>
+normal'>top of the first peak and click </b>the left mouse button. A line will be
+drawn through the peak and the position will be added to the peak table and a
+line marking this is added to the plot, as below. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
@@ -910 +914 @@
 style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
 style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
-wrong place <span class=GramE>it can be moved by "dragging" it with the mouse</span>,
-or use a right-click to delete it. Be careful to make sure two peaks are not
-entered in the same place by accident<span class=GramE>,.</span><o:p></o:p></span></p>
+wrong place <span class=GramE>it can be moved by &quot;dragging&quot; it with
+the mouse</span>, or use a right-click to delete it. Be careful to make sure
+two peaks are not entered in the same place by accident.<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
@@ -988 +992 @@
 style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
 
-<p class=MsoNormal><span style='font-size:14.0pt'>Select "vary all" and press
-OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
+<p class=MsoNormal><span style='font-size:14.0pt'>Select &quot;vary all&quot;
+and press OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
@@ -1005 +1009 @@
 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
 
-<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves
-significantly, as below, but further improvements are needed. <o:p></o:p></span></p>
+<p class=MsoNormal><span style='font-size:14.0pt'>The fit improves significantly,
+as below, but further improvements are needed. <o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
@@ -1018 +1022 @@
 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
 
-<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 7:
-Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
+<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
+7: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
 
 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
@@ -1128 +1132 @@
 <p class=MsoNormal><span style='font-size:14.0pt'>Note that these U, V &amp; W
 values will be used to set the Gaussian peak widths for those peaks where sigma
-is not being refined and likewise X, Y &amp; Z will be used to determine the
-Lorentzian widths where gamma is not refined for that peak. If we had any peaks
-that were not consistent with the width of the others, we might choose to
-continue to refine their sigma &amp; gamma values so they would not affect U, <span
-class=GramE>V,É,</span> but here we will refine U, V, W, X &amp; Y against all
-peaks. Select the <b style='mso-bidi-font-weight:normal'>Peak List data</b>
-tree item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
+is not being refined and likewise X, Y &amp; Z will be used to determine the Lorentzian
+widths where gamma is not refined for that peak. If we had any peaks that were
+not consistent with the width of the others, we might choose to continue to
+refine their individual profile terms (sigma &amp; gamma), if that is done the
+peaks varied individually would be excluded from the U, V, W, X &amp; Y
+refinements. Here we will refine U, V, W, X &amp; Y against all peaks. To do
+this, select the <b style='mso-bidi-font-weight:normal'>Peak List data</b> tree
+item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
 &amp; gamma</b> for all peaks by double-clicking on the refine column headers
-for each and select "N &#8211; vary none" so that the table appears as below:<o:p></o:p></span></p>
+for each and select &quot;N &#8211; vary none&quot; so that the table appears
+as below:<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
@@ -1273 +1279 @@
 <p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
 style='font-size:14.0pt'>These profile terms are more than adequate for most
-structural fitting problems, but it should be noted that these values are not
-sufficient to obtain quantitative measurements of <span class=SpellE>microstrain</span>
+structural fitting problems, but it should be noted that these values are not sufficient
+to obtain quantitative measurements of <span class=SpellE>microstrain</span>
 and/or crystallite size. To obtain even better terms the instrument profile is
 best determined by a Rietveld fit for (with a standard where <span
@@ -1305 +1311 @@
 to the prompt to save the current project (No would not hurt.) As before, <span
 class=GramE>use <b style='mso-bidi-font-weight:normal'>Import/Powder Data/from <span
-class=SpellE>Brucker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
+class=SpellE>Bruker</span> RAW file</b> to read <span style='font-family:Courier'>file</span></span></span><span
 style='font-size:14.0pt;font-family:Courier'> </span><span style='font-size:
 14.0pt;font-family:Courier;mso-bidi-font-family:"Menlo Regular";color:black;
@@ -1313 +1319 @@
 directory (downloaded already from <a
 href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
-After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p>
+After selecting this file, answer yes to &quot;Is this the file you want?&quot;<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
@@ -1323 +1329 @@
 
 <p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
-titled, "Choose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
-Scan 1 unlike before, we do have profile terms to read, from the file created
-in Step 10, above. Select the file written before (such as &lt;<span
-class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
+titled, &quot;Choose inst. <span class=SpellE>Param</span> file for
+LaB6_Jan2018.raw Scan 1 unlike before, we do have profile terms to read, from
+the file created in Step 10, above. Select the file written before (such as
+&lt;<span class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
 style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm
 )</span> and <b style='mso-bidi-font-weight:normal'>press OK</b>.<span
@@ -1510 +1516 @@
 style='font-size:14.0pt'><o:p></o:p></span></p>
 
-<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed of
-the new parameters added here:<o:p></o:p></span></p>
+<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed
+of the new parameters added here:<o:p></o:p></span></p>
 
 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
@@ -1674 +1680 @@
 <p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
 normal'>Calculate/Refine</b> menu item to start another refinement.<span
-style="mso-spacerun:yes">&nbsp; </span>A warning message that "Steepest
-Descents dominates" this is because a high degree of parameter correlation
+style="mso-spacerun:yes">&nbsp; </span>A warning message that &quot;Steepest
+Descents dominates&quot; this is because a high degree of parameter correlation
 occurs as the reflection intensities change. The fit does not improve very much
 if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
@@ -1730 +1736 @@
 refinement cycle brings the <span class=SpellE>Rw</span> to circa 5.8%. The fit
 improves dramatically and <span class=SpellE>microstrain</span> refines to a
-non-physical negative value. This is because our somewhat na•ve approach above
+non-physical negative value. This is because our somewhat naive approach above
 assumed no sample broadening. <o:p></o:p></span></p>
 
@@ -1738 +1744 @@
 style='font-size:14.0pt'>This shows why if you are planning to measure <span
 class=SpellE>microstrain</span> and/or crystallite size quantitatively, you
-should determine instrument profile using a Rietveld fit with a standard with known
-values for the <span class=SpellE>microstrain</span> and size. Fix the size and
-<span class=SpellE>microstrain</span> to the known values when fitting the data
-from the standard. <o:p></o:p></span></i></p>
+should determine instrument profile using a Rietveld fit with a standard with
+known values for the <span class=SpellE>microstrain</span> and size. Fix the
+size and <span class=SpellE>microstrain</span> to the known values when fitting
+the data from the standard. <o:p></o:p></span></i></p>
 
 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
@@ -1790 +1796 @@
  <v:imagedata src="FindProfParamCW_files/image091.png" o:title=""/>
 </v:shape><![endif]--><![if !vml]><img border=0 width=533 height=397
-src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]></span><span
+src="FindProfParamCW_files/image092.png" v:shapes="Picture_x0020_48"><![endif]><o:p></o:p></span></p>
+
+<h1>Part 3: Fitting data over a wider range<o:p></o:p></h1>
+
+<p class=MsoNormal><o:p>&nbsp;</o:p></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>In this section we fit a
+pattern with a wider range of data. This proceeds quite simply. <o:p></o:p></span></p>
+
+<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
+3.1: Start new project and read in data<o:p></o:p></span></h3>
+
+<p class=MsoNormal><o:p>&nbsp;</o:p></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>Restart GSAS-II or use the
+File/New <span class=GramE>Project<span style="mso-spacerun:yes">&nbsp;
+</span>to</span> create a new empty project. <o:p></o:p></span></p>
+
+<p class=MsoNormal style='mso-pagination:none;tab-stops:28.0pt 56.0pt 84.0pt 112.0pt 140.0pt 168.0pt 196.0pt 224.0pt 3.5in 280.0pt 308.0pt 336.0pt;
+mso-layout-grid-align:none;text-autospace:none'><span style='font-size:14.0pt'>Use
+<b style='mso-bidi-font-weight:normal'>Import/Powder Data/from GSAS powder data
+file</b> to read </span><span style='font-size:14.0pt;font-family:Courier'>file
+NIST660CBI.gsas</span><span style='font-size:14.0pt;font-family:"Menlo Regular";
+color:black;mso-fareast-language:EN-US'> </span><span style='font-size:14.0pt'>from
+the Tutorials <span class=SpellE>CWInstDemo</span>/data directory (download
+from <a
+href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
+After selecting this file, answer yes to &quot;Is this the file you want?<span
+class=GramE>&quot;.</span> As before, use Cancel to select the default <span
+class=SpellE>CuKa</span> lab data instrument parameters. <o:p></o:p></span></p>
+
+<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
+3.2: Change Data Range<o:p></o:p></span></h3>
+
+<p class=MsoNormal><o:p>&nbsp;</o:p></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>Since the background is quite
+curved at lower angles, reducing the angular range to be fit will require fewer
+background terms. Select Limits in the data tree and then set <span
+class=SpellE>Tmin</span> to 20.<span style="mso-spacerun:yes">&nbsp;
+</span>Then select Background in the tree and change the number of background
+parameters to 8. <o:p></o:p></span></p>
+
+<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
+3.3: Add Peaks<o:p></o:p></span></h3>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>Select Peak List from the
+tree allows adding peaks. Zooming in on the lower portion of the pattern makes
+it easier to see all the peaks. Be sure to click on magnification icon a second
+time to turn off zoom mode. Then click on a point for each of the 20 peaks in
+the pattern. You should have a plot that looks like this: <o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
+mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1075" type="#_x0000_t75"
+ style='width:375pt;height:330pt;visibility:visible;mso-wrap-style:square'>
+ <v:imagedata src="FindProfParamCW_files/image093.png" o:title=""/>
+</v:shape><![endif]--><![if !vml]><img border=0 width=377 height=332
+src="FindProfParamCW_files/image094.png" v:shapes="_x0000_i1075"><![endif]></span><span
+style='font-size:14.0pt'><o:p></o:p></span></p>
+
+<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
+3.3: Fit Peaks<o:p></o:p></span></h3>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>As the peaks are initially
+added to the table, the refine flag is set for the peak intensity. Fit the
+individual peak intensities by using Peak Fitting/<span class=SpellE>Peakfit</span>
+menu command. Provide a file name and the <span class=SpellE>Rwp</span> drops
+to ~40% with a reasonable background level, but not good peak shapes. <o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
+Parameter tree item, select the refinement flag for U, V, W, X, Y and SH/L,
+then select the Peak List tree entry again and use the Peak Fitting/<span
+class=SpellE>Peakfit</span> menu command. The fit improves a bit, but since the
+peak positions have not been refined, a good fit is not to be expected. Click
+on the refine column heading to the immediate right of the peak positions, then
+select ÒY &#8211; vary allÓ and again use the Peak Fitting/<span class=SpellE>Peakfit</span>
+menu command. The fit improves significantly with an <span class=SpellE>Rwp</span>
+value of ~8%. The fit shows very small difference plot:<o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
+mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1074" type="#_x0000_t75"
+ style='width:348pt;height:247pt;visibility:visible;mso-wrap-style:square'>
+ <v:imagedata src="FindProfParamCW_files/image095.png" o:title=""/>
+</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=249
+src="FindProfParamCW_files/image096.png" v:shapes="_x0000_i1074"><![endif]></span><span
+style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>However, pressing the w key
+in the plot window changes the plot appearance and it can be seen that the fit
+at low angle is significantly worse than at high angle. This suggests that log
+angle asymmetry may not be well fit. <o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
+mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1073" type="#_x0000_t75"
+ style='width:338pt;height:232pt;visibility:visible;mso-wrap-style:square'>
+ <v:imagedata src="FindProfParamCW_files/image097.png" o:title=""/>
+</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=234
+src="FindProfParamCW_files/image098.png" v:shapes="_x0000_i1073"><![endif]></span><span
+style='font-size:14.0pt'><o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>To improve this, we can force
+the SH/L value to be larger. Instead of the local minimum that was found with
+SH/L of ~0.003, we can select the Instrument Parameter tree item and set SH/L
+to a larger value, say 0.03. Then select the Peak List tree entry again and use
+the Peak Fitting/<span class=SpellE>Peakfit</span> menu command. <span
+class=GramE>The<span style="mso-spacerun:yes">&nbsp; </span><span class=SpellE>Rwp</span></span>
+improves somewhat, to circa 5%, but now the difference plot is greatly improved
+at low angle with SH/L increasing to 0.063:<o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
+mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50" o:spid="_x0000_i1072"
+ type="#_x0000_t75" style='width:344pt;height:241pt;visibility:visible;
+ mso-wrap-style:square'>
+ <v:imagedata src="FindProfParamCW_files/image099.png" o:title=""/>
+</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=243
+src="FindProfParamCW_files/image100.png" v:shapes="Picture_x0020_50"><![endif]></span><span
+style='font-size:14.0pt'><o:p></o:p></span></p>
+
+<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
+3.4: Save Instrument Parameters<o:p></o:p></span></h3>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>Select the Instrument
+Parameter tree entry and then use the Operations/Save ProfileÉ menu command to
+write a file. This can be used as the starting point for future refinements.
+The plot shown at this point compares the mostly meaningless default starting
+profile terms (as solid lines) to the fit here (as dashed lines). Using Operations/Load
+ProfileÉ resets the default values to the current refinement parameters, which
+makes for a simpler plot. <o:p></o:p></span></p>
+
+<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
+3.5: Compare individual peaks widths to fit profile<o:p></o:p></span></h3>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'>While the Instrument
+Parameter tree entry is selected, turn off refinement of the U, V, W X, and Y refinement
+flags (SH/L can be left to continue to refine) and then select the Peak List
+tree entry. <span style="mso-spacerun:yes">&nbsp;</span>Double-click on the
+refine headings for the sigma and gamma columns to refine the individual peak widths
+and again and use the Peak Fitting/<span class=SpellE>Peakfit</span> menu
+command. The fit quality does not change very significantly, and selecting the Instrument
+Parameter tree entry generates a plot that shows that the individual peak fits
+are quite close to the fitted curves. <o:p></o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
+mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_51" o:spid="_x0000_i1071"
+ type="#_x0000_t75" style='width:330pt;height:236pt;visibility:visible;
+ mso-wrap-style:square'>
+ <v:imagedata src="FindProfParamCW_files/image101.png" o:title=""/>
+</v:shape><![endif]--><![if !vml]><img border=0 width=332 height=238
+src="FindProfParamCW_files/image102.png" v:shapes="Picture_x0020_51"><![endif]></span><span
 style='font-size:14.0pt'><o:p></o:p></span></p>
 

Tutorials/CWInstDemo/FindProfParamCW_files/filelist.xml

@@ -94 +94 @@
  <o:File HRef="image091.png"/>
  <o:File HRef="image092.png"/>
+ <o:File HRef="image093.png"/>
+ <o:File HRef="image094.png"/>
+ <o:File HRef="image095.png"/>
+ <o:File HRef="image096.png"/>
+ <o:File HRef="image097.png"/>
+ <o:File HRef="image098.png"/>
+ <o:File HRef="image099.png"/>
+ <o:File HRef="image100.png"/>
+ <o:File HRef="image101.png"/>
+ <o:File HRef="image102.png"/>
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 </xml>

Tutorials/FitPeaks/Fit Peaks.htm

@@ -1722 +1722 @@
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
-menu item; that it to be used for Rietveld/Pawley refinements. You will be
+menu item; that should used for Rietveld/Pawley refinements. You will be
 asked to save the current project before the fit will proceed; change directory
 if desired and provide a suitable name (we assume <b style='mso-bidi-font-weight: