Changeset 1998 for sphinxdocs/build/html/_modules/GSASIIgrid.html

Timestamp:

Oct 10, 2015 9:59:34 PM (7 years ago)

Author:

toby

Message:

rebuild docs

File:

• sphinxdocs/build/html/_modules/GSASIIgrid.html (modified) (31 diffs)

sphinxdocs/build/html/_modules/GSASIIgrid.html

@@ -52 +52 @@
 <span class="c">#GSASIIgrid - data display routines</span>
 <span class="c">########### SVN repository information ###################</span>
-<span class="c"># $Date: 2015-05-01 18:38:23 -0500 (Fri, 01 May 2015) $</span>
+<span class="c"># $Date: 2015-10-08 19:02:13 -0500 (Thu, 08 Oct 2015) $</span>
 <span class="c"># $Author: toby $</span>
-<span class="c"># $Revision: 1831 $</span>
+<span class="c"># $Revision: 1994 $</span>
 <span class="c"># $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIgrid.py $</span>
-<span class="c"># $Id: GSASIIgrid.py 1831 2015-05-01 23:38:23Z toby $</span>
+<span class="c"># $Id: GSASIIgrid.py 1994 2015-10-09 00:02:13Z toby $</span>
 <span class="c">########### SVN repository information ###################</span>
 <span class="sd">&#39;&#39;&#39;</span>
@@ -77 +77 @@
 <span class="kn">import</span> <span class="nn">scipy.optimize</span> <span class="kn">as</span> <span class="nn">so</span>
 <span class="kn">import</span> <span class="nn">GSASIIpath</span>
-<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1831 $&quot;</span><span class="p">)</span>
+<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1994 $&quot;</span><span class="p">)</span>
 <span class="kn">import</span> <span class="nn">GSASIImath</span> <span class="kn">as</span> <span class="nn">G2mth</span>
 <span class="kn">import</span> <span class="nn">GSASIIIO</span> <span class="kn">as</span> <span class="nn">G2IO</span>
@@ -117 +117 @@
     <span class="n">wxID_ATOMSMODIFY</span><span class="p">,</span> <span class="n">wxID_ATOMSTRANSFORM</span><span class="p">,</span> <span class="n">wxID_ATOMSVIEWADD</span><span class="p">,</span> <span class="n">wxID_ATOMVIEWINSERT</span><span class="p">,</span>
     <span class="n">wxID_RELOADDRAWATOMS</span><span class="p">,</span><span class="n">wxID_ATOMSDISAGL</span><span class="p">,</span><span class="n">wxID_ATOMMOVE</span><span class="p">,</span><span class="n">wxID_MAKEMOLECULE</span><span class="p">,</span>
-    <span class="n">wxID_ASSIGNATMS2RB</span><span class="p">,</span><span class="n">wxID_ATOMSPDISAGL</span><span class="p">,</span> <span class="n">wxID_ISODISP</span><span class="p">,</span>
-<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">15</span><span class="p">)]</span>
+    <span class="n">wxID_ASSIGNATMS2RB</span><span class="p">,</span><span class="n">wxID_ATOMSPDISAGL</span><span class="p">,</span> <span class="n">wxID_ISODISP</span><span class="p">,</span><span class="n">wxID_ADDHATOM</span><span class="p">,</span><span class="n">wxID_UPDATEHATOM</span><span class="p">,</span>
+<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">17</span><span class="p">)]</span>
 
 <span class="p">[</span> <span class="n">wxID_DRAWATOMSTYLE</span><span class="p">,</span> <span class="n">wxID_DRAWATOMLABEL</span><span class="p">,</span> <span class="n">wxID_DRAWATOMCOLOR</span><span class="p">,</span> <span class="n">wxID_DRAWATOMRESETCOLOR</span><span class="p">,</span> 
@@ -139 +139 @@
 
 <span class="p">[</span> <span class="n">wxID_IMCALIBRATE</span><span class="p">,</span><span class="n">wxID_IMRECALIBRATE</span><span class="p">,</span><span class="n">wxID_IMINTEGRATE</span><span class="p">,</span> <span class="n">wxID_IMCLEARCALIB</span><span class="p">,</span>  
-    <span class="n">wxID_IMCOPYCONTROLS</span><span class="p">,</span> <span class="n">wxID_INTEGRATEALL</span><span class="p">,</span> <span class="n">wxID_IMSAVECONTROLS</span><span class="p">,</span> <span class="n">wxID_IMLOADCONTROLS</span><span class="p">,</span>
-<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">8</span><span class="p">)]</span>
+    <span class="n">wxID_IMCOPYCONTROLS</span><span class="p">,</span> <span class="n">wxID_INTEGRATEALL</span><span class="p">,</span> <span class="n">wxID_IMSAVECONTROLS</span><span class="p">,</span> <span class="n">wxID_IMLOADCONTROLS</span><span class="p">,</span> <span class="n">wxID_IMAUTOINTEG</span><span class="p">,</span>
+<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">9</span><span class="p">)]</span>
 
 <span class="p">[</span> <span class="n">wxID_MASKCOPY</span><span class="p">,</span> <span class="n">wxID_MASKSAVE</span><span class="p">,</span> <span class="n">wxID_MASKLOAD</span><span class="p">,</span> <span class="n">wxID_NEWMASKSPOT</span><span class="p">,</span><span class="n">wxID_NEWMASKARC</span><span class="p">,</span><span class="n">wxID_NEWMASKRING</span><span class="p">,</span>
@@ -152 +152 @@
 <span class="p">[</span> <span class="n">wxID_BACKCOPY</span><span class="p">,</span><span class="n">wxID_LIMITCOPY</span><span class="p">,</span> <span class="n">wxID_SAMPLECOPY</span><span class="p">,</span> <span class="n">wxID_SAMPLECOPYSOME</span><span class="p">,</span> <span class="n">wxID_BACKFLAGCOPY</span><span class="p">,</span> <span class="n">wxID_SAMPLEFLAGCOPY</span><span class="p">,</span>
     <span class="n">wxID_SAMPLESAVE</span><span class="p">,</span> <span class="n">wxID_SAMPLELOAD</span><span class="p">,</span><span class="n">wxID_ADDEXCLREGION</span><span class="p">,</span><span class="n">wxID_SETSCALE</span><span class="p">,</span><span class="n">wxID_SAMPLE1VAL</span><span class="p">,</span><span class="n">wxID_ALLSAMPLELOAD</span><span class="p">,</span>
-    <span class="n">wxID_PEAKSMOVE</span><span class="p">,</span>
-<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">13</span><span class="p">)]</span>
+<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">12</span><span class="p">)]</span>
 
 <span class="p">[</span> <span class="n">wxID_INSTPRMRESET</span><span class="p">,</span><span class="n">wxID_CHANGEWAVETYPE</span><span class="p">,</span><span class="n">wxID_INSTCOPY</span><span class="p">,</span> <span class="n">wxID_INSTFLAGCOPY</span><span class="p">,</span> <span class="n">wxID_INSTLOAD</span><span class="p">,</span>
@@ -164 +163 @@
 
 <span class="p">[</span>  <span class="n">wxID_INDXRELOAD</span><span class="p">,</span> <span class="n">wxID_INDEXPEAKS</span><span class="p">,</span> <span class="n">wxID_REFINECELL</span><span class="p">,</span> <span class="n">wxID_COPYCELL</span><span class="p">,</span> <span class="n">wxID_MAKENEWPHASE</span><span class="p">,</span>
-<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">5</span><span class="p">)]</span>
-
-<span class="p">[</span> <span class="n">wxID_CONSTRAINTADD</span><span class="p">,</span><span class="n">wxID_EQUIVADD</span><span class="p">,</span><span class="n">wxID_HOLDADD</span><span class="p">,</span><span class="n">wxID_FUNCTADD</span><span class="p">,</span>
-  <span class="n">wxID_CONSPHASE</span><span class="p">,</span> <span class="n">wxID_CONSHIST</span><span class="p">,</span> <span class="n">wxID_CONSHAP</span><span class="p">,</span> <span class="n">wxID_CONSGLOBAL</span><span class="p">,</span>
-<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">8</span><span class="p">)]</span>
+    <span class="n">wxID_EXPORTCELLS</span><span class="p">,</span>
+<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">6</span><span class="p">)]</span>
+
+<span class="p">[</span> <span class="n">wxID_CONSTRAINTADD</span><span class="p">,</span><span class="n">wxID_EQUIVADD</span><span class="p">,</span><span class="n">wxID_HOLDADD</span><span class="p">,</span><span class="n">wxID_FUNCTADD</span><span class="p">,</span><span class="n">wxID_ADDRIDING</span><span class="p">,</span>
+  <span class="n">wxID_CONSPHASE</span><span class="p">,</span> <span class="n">wxID_CONSHIST</span><span class="p">,</span> <span class="n">wxID_CONSHAP</span><span class="p">,</span> <span class="n">wxID_CONSGLOBAL</span><span class="p">,</span><span class="n">wxID_EQUIVALANCEATOMS</span><span class="p">,</span>
+<span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">10</span><span class="p">)]</span>
 
 <span class="p">[</span> <span class="n">wxID_RESTRAINTADD</span><span class="p">,</span> <span class="n">wxID_RESTSELPHASE</span><span class="p">,</span><span class="n">wxID_RESTDELETE</span><span class="p">,</span> <span class="n">wxID_RESRCHANGEVAL</span><span class="p">,</span> 
@@ -286 +286 @@
             <span class="bp">self</span><span class="o">.</span><span class="n">force</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">RadioBox</span><span class="p">(</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;Force to unit cell?&#39;</span><span class="p">,</span><span class="n">choices</span><span class="o">=</span><span class="n">choice</span><span class="p">)</span>
             <span class="bp">self</span><span class="o">.</span><span class="n">force</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_RADIOBOX</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOpSelect</span><span class="p">)</span>
-            <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">force</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),</span><span class="mi">0</span><span class="p">)</span>
-        <span class="k">if</span> <span class="n">SGData</span><span class="p">[</span><span class="s">&#39;SGInv&#39;</span><span class="p">]:</span>
-            <span class="n">choice</span> <span class="o">=</span> <span class="p">[</span><span class="s">&#39;No&#39;</span><span class="p">,</span><span class="s">&#39;Yes&#39;</span><span class="p">]</span>
-            <span class="bp">self</span><span class="o">.</span><span class="n">inv</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">RadioBox</span><span class="p">(</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;Choose inversion?&#39;</span><span class="p">,</span><span class="n">choices</span><span class="o">=</span><span class="n">choice</span><span class="p">)</span>
-            <span class="bp">self</span><span class="o">.</span><span class="n">inv</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_RADIOBOX</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOpSelect</span><span class="p">)</span>
-            <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">inv</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),</span><span class="mi">0</span><span class="p">)</span>
+            <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">force</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">TOP</span><span class="p">,</span><span class="mi">5</span><span class="p">)</span>
+<span class="c">#        if SGData[&#39;SGInv&#39;]:</span>
+        <span class="n">choice</span> <span class="o">=</span> <span class="p">[</span><span class="s">&#39;No&#39;</span><span class="p">,</span><span class="s">&#39;Yes&#39;</span><span class="p">]</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">inv</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">RadioBox</span><span class="p">(</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;Choose inversion?&#39;</span><span class="p">,</span><span class="n">choices</span><span class="o">=</span><span class="n">choice</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">inv</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_RADIOBOX</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOpSelect</span><span class="p">)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">inv</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
         <span class="k">if</span> <span class="n">SGData</span><span class="p">[</span><span class="s">&#39;SGLatt&#39;</span><span class="p">]</span> <span class="o">!=</span> <span class="s">&#39;P&#39;</span><span class="p">:</span>
             <span class="n">LattOp</span> <span class="o">=</span> <span class="n">G2spc</span><span class="o">.</span><span class="n">Latt2text</span><span class="p">(</span><span class="n">SGData</span><span class="p">[</span><span class="s">&#39;SGLatt&#39;</span><span class="p">])</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">&#39;;&#39;</span><span class="p">)</span>
@@ -299 +297 @@
             <span class="bp">self</span><span class="o">.</span><span class="n">latt</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_RADIOBOX</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOpSelect</span><span class="p">)</span>
             <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">latt</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),</span><span class="mi">0</span><span class="p">)</span>
         <span class="k">if</span> <span class="n">SGData</span><span class="p">[</span><span class="s">&#39;SGLaue&#39;</span><span class="p">]</span> <span class="ow">in</span> <span class="p">[</span><span class="s">&#39;-1&#39;</span><span class="p">,</span><span class="s">&#39;2/m&#39;</span><span class="p">,</span><span class="s">&#39;mmm&#39;</span><span class="p">,</span><span class="s">&#39;4/m&#39;</span><span class="p">,</span><span class="s">&#39;4/mmm&#39;</span><span class="p">]:</span>
             <span class="n">Ncol</span> <span class="o">=</span> <span class="mi">2</span>
@@ -310 +307 @@
             <span class="n">majorDimension</span><span class="o">=</span><span class="n">Ncol</span><span class="p">)</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">oprs</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_RADIOBOX</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOpSelect</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">oprs</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),</span><span class="mi">0</span><span class="p">)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">oprs</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">BOTTOM</span><span class="p">,</span><span class="mi">5</span><span class="p">)</span>
         <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&quot;   Choose unit cell?&quot;</span><span class="p">),</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),</span><span class="mi">0</span><span class="p">)</span>
         <span class="n">cellSizer</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">BoxSizer</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">HORIZONTAL</span><span class="p">)</span>
-        <span class="n">cellSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">0</span><span class="p">),</span><span class="mi">0</span><span class="p">)</span>
         <span class="n">cellName</span> <span class="o">=</span> <span class="p">[</span><span class="s">&#39;X&#39;</span><span class="p">,</span><span class="s">&#39;Y&#39;</span><span class="p">,</span><span class="s">&#39;Z&#39;</span><span class="p">]</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">cell</span> <span class="o">=</span> <span class="p">[]</span>
@@ -324 +318 @@
             <span class="bp">self</span><span class="o">.</span><span class="n">cell</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_SPINCTRL</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOpSelect</span><span class="p">)</span>
             <span class="n">cellSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">cell</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">],</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">cellSizer</span><span class="p">,</span><span class="mi">0</span><span class="p">,)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">cellSizer</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">BOTTOM</span><span class="p">,</span><span class="mi">5</span><span class="p">)</span>
         <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">New</span><span class="p">:</span>
             <span class="n">choice</span> <span class="o">=</span> <span class="p">[</span><span class="s">&#39;No&#39;</span><span class="p">,</span><span class="s">&#39;Yes&#39;</span><span class="p">]</span>
@@ -330 +324 @@
             <span class="bp">self</span><span class="o">.</span><span class="n">new</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_RADIOBOX</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOpSelect</span><span class="p">)</span>
             <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">new</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
-        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),</span><span class="mi">0</span><span class="p">)</span>
 
         <span class="n">OkBtn</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Button</span><span class="p">(</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&quot;Ok&quot;</span><span class="p">)</span>
@@ -349 +342 @@
 
     <span class="k">def</span> <span class="nf">OnOpSelect</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="p">):</span>
-        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">SGData</span><span class="p">[</span><span class="s">&#39;SGInv&#39;</span><span class="p">]:</span>
-            <span class="bp">self</span><span class="o">.</span><span class="n">OpSelected</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">inv</span><span class="o">.</span><span class="n">GetSelection</span><span class="p">()</span>
+<span class="c">#        if self.SGData[&#39;SGInv&#39;]:</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">OpSelected</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">inv</span><span class="o">.</span><span class="n">GetSelection</span><span class="p">()</span>
         <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">SGData</span><span class="p">[</span><span class="s">&#39;SGLatt&#39;</span><span class="p">]</span> <span class="o">!=</span> <span class="s">&#39;P&#39;</span><span class="p">:</span>
             <span class="bp">self</span><span class="o">.</span><span class="n">OpSelected</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">latt</span><span class="o">.</span><span class="n">GetSelection</span><span class="p">()</span>
@@ -373 +366 @@
         <span class="n">parent</span><span class="o">.</span><span class="n">Raise</span><span class="p">()</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">EndModal</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">ID_CANCEL</span><span class="p">)</span>
+        
+<span class="c">################################################################################</span></div>
+<div class="viewcode-block" id="AddHatomDialog"><a class="viewcode-back" href="../GSASIIGUIr.html#GSASIIgrid.AddHatomDialog">[docs]</a><span class="k">class</span> <span class="nc">AddHatomDialog</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">Dialog</span><span class="p">):</span>
+    <span class="sd">&#39;&#39;&#39;H atom addition dialog. After :meth:`ShowModal` returns, the results </span>
+<span class="sd">    are found in dict :attr:`self.data`, which is accessed using :meth:`GetData`.</span>
+<span class="sd">    </span>
+<span class="sd">    :param wx.Frame parent: reference to parent frame (or None)</span>
+<span class="sd">    :param dict Neigh: a dict of atom names with list of atom name, dist pairs for neighboring atoms</span>
+<span class="sd">    :param dict phase: a dict containing the phase as defined by</span>
+<span class="sd">      :ref:`Phase Tree Item &lt;Phase_table&gt;`    </span>
+<span class="sd">    &#39;&#39;&#39;</span>
+    <span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">parent</span><span class="p">,</span><span class="n">Neigh</span><span class="p">,</span><span class="n">phase</span><span class="p">):</span>
+        <span class="n">wx</span><span class="o">.</span><span class="n">Dialog</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">parent</span><span class="p">,</span><span class="n">wx</span><span class="o">.</span><span class="n">ID_ANY</span><span class="p">,</span><span class="s">&#39;H atom add&#39;</span><span class="p">,</span> 
+            <span class="n">pos</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">DefaultPosition</span><span class="p">,</span><span class="n">style</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">DEFAULT_DIALOG_STYLE</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">panel</span> <span class="o">=</span> <span class="n">wxscroll</span><span class="o">.</span><span class="n">ScrolledPanel</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span>         <span class="c">#just a dummy - gets destroyed in Draw!</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">Neigh</span> <span class="o">=</span> <span class="n">Neigh</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">phase</span> <span class="o">=</span> <span class="n">phase</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">Hatoms</span> <span class="o">=</span> <span class="p">[]</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">Draw</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">Neigh</span><span class="p">,</span><span class="bp">self</span><span class="o">.</span><span class="n">phase</span><span class="p">)</span>
+            
+<div class="viewcode-block" id="AddHatomDialog.Draw"><a class="viewcode-back" href="../GSASIIGUIr.html#GSASIIgrid.AddHatomDialog.Draw">[docs]</a>    <span class="k">def</span> <span class="nf">Draw</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">Neigh</span><span class="p">,</span><span class="n">phase</span><span class="p">):</span>
+        <span class="sd">&#39;&#39;&#39;Creates the contents of the dialog. Normally called</span>
+<span class="sd">        by :meth:`__init__`.</span>
+<span class="sd">        &#39;&#39;&#39;</span>
+        <span class="k">def</span> <span class="nf">OnHSelect</span><span class="p">(</span><span class="n">event</span><span class="p">):</span>
+            <span class="n">Obj</span> <span class="o">=</span> <span class="n">event</span><span class="o">.</span><span class="n">GetEventObject</span><span class="p">()</span>
+            <span class="n">item</span><span class="p">,</span><span class="n">i</span> <span class="o">=</span> <span class="n">Indx</span><span class="p">[</span><span class="n">Obj</span><span class="o">.</span><span class="n">GetId</span><span class="p">()]</span>
+            <span class="k">for</span> <span class="n">obj</span> <span class="ow">in</span> <span class="n">Indx</span><span class="p">[</span><span class="n">item</span><span class="p">]:</span>
+                <span class="n">obj</span><span class="o">.</span><span class="n">SetValue</span><span class="p">(</span><span class="bp">False</span><span class="p">)</span>
+            <span class="n">Obj</span><span class="o">.</span><span class="n">SetValue</span><span class="p">(</span><span class="bp">True</span><span class="p">)</span>
+            <span class="bp">self</span><span class="o">.</span><span class="n">Neigh</span><span class="p">[</span><span class="n">item</span><span class="p">][</span><span class="mi">2</span><span class="p">]</span> <span class="o">=</span> <span class="n">i</span>
+            
+        <span class="k">def</span> <span class="nf">OnBond</span><span class="p">(</span><span class="n">event</span><span class="p">):</span>
+            <span class="n">Obj</span> <span class="o">=</span> <span class="n">event</span><span class="o">.</span><span class="n">GetEventObject</span><span class="p">()</span>
+            <span class="n">inei</span><span class="p">,</span><span class="n">ibond</span> <span class="o">=</span> <span class="n">Indx</span><span class="p">[</span><span class="n">Obj</span><span class="o">.</span><span class="n">GetId</span><span class="p">()]</span>
+            <span class="bp">self</span><span class="o">.</span><span class="n">Neigh</span><span class="p">[</span><span class="n">inei</span><span class="p">][</span><span class="mi">1</span><span class="p">][</span><span class="mi">0</span><span class="p">][</span><span class="n">ibond</span><span class="p">][</span><span class="mi">2</span><span class="p">]</span> <span class="o">=</span> <span class="n">Obj</span><span class="o">.</span><span class="n">GetValue</span><span class="p">()</span>
+            
+        <span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="o">.</span><span class="n">Destroy</span><span class="p">()</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">panel</span> <span class="o">=</span> <span class="n">wxscroll</span><span class="o">.</span><span class="n">ScrolledPanel</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">style</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">DEFAULT_DIALOG_STYLE</span><span class="p">)</span>
+        <span class="n">mainSizer</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">BoxSizer</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">VERTICAL</span><span class="p">)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;H atom add controls for phase </span><span class="si">%s</span><span class="s">:&#39;</span><span class="o">%</span><span class="p">(</span><span class="n">phase</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;Name&#39;</span><span class="p">])),</span>
+            <span class="mi">0</span><span class="p">,</span><span class="n">wx</span><span class="o">.</span><span class="n">LEFT</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">TOP</span><span class="p">,</span><span class="mi">10</span><span class="p">)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;NB: Check selections as they may not be correct&#39;</span><span class="p">),</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">LEFT</span><span class="p">,</span><span class="mi">10</span><span class="p">)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&quot; Atom:  Add # H&#39;s          Use: Neighbors, dist&quot;</span><span class="p">),</span><span class="mi">0</span><span class="p">,</span><span class="n">wx</span><span class="o">.</span><span class="n">TOP</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">LEFT</span><span class="p">,</span><span class="mi">5</span><span class="p">)</span>
+        <span class="n">nHatms</span> <span class="o">=</span> <span class="p">[</span><span class="s">&#39;0&#39;</span><span class="p">,</span><span class="s">&#39;1&#39;</span><span class="p">,</span><span class="s">&#39;2&#39;</span><span class="p">,</span><span class="s">&#39;3&#39;</span><span class="p">]</span>
+        <span class="n">dataSizer</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">FlexGridSizer</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span><span class="mi">3</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">)</span>
+        <span class="n">Indx</span> <span class="o">=</span> <span class="p">{}</span>
+        <span class="k">for</span> <span class="n">inei</span><span class="p">,</span><span class="n">neigh</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">Neigh</span><span class="p">):</span>
+            <span class="n">dataSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39; </span><span class="si">%s</span><span class="s">:  &#39;</span><span class="o">%</span><span class="p">(</span><span class="n">neigh</span><span class="p">[</span><span class="mi">0</span><span class="p">])),</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
+            <span class="n">nH</span> <span class="o">=</span> <span class="mi">1</span>      <span class="c">#for O atom</span>
+            <span class="k">if</span> <span class="s">&#39;C&#39;</span> <span class="ow">in</span> <span class="n">neigh</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="ow">or</span> <span class="s">&#39;N&#39;</span> <span class="ow">in</span> <span class="n">neigh</span><span class="p">[</span><span class="mi">0</span><span class="p">]:</span>
+                <span class="n">nH</span> <span class="o">=</span> <span class="mi">4</span><span class="o">-</span><span class="nb">len</span><span class="p">(</span><span class="n">neigh</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">0</span><span class="p">])</span>
+            <span class="n">checks</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">BoxSizer</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">HORIZONTAL</span><span class="p">)</span>
+            <span class="n">Ids</span> <span class="o">=</span> <span class="p">[]</span>
+            <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">nH</span><span class="o">+</span><span class="mi">1</span><span class="p">):</span>
+                <span class="n">nHs</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">CheckBox</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="n">label</span><span class="o">=</span><span class="n">nHatms</span><span class="p">[</span><span class="n">i</span><span class="p">])</span>
+                <span class="k">if</span> <span class="n">i</span> <span class="o">==</span> <span class="n">neigh</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span>
+                    <span class="n">nHs</span><span class="o">.</span><span class="n">SetValue</span><span class="p">(</span><span class="bp">True</span><span class="p">)</span>
+                <span class="n">Indx</span><span class="p">[</span><span class="n">nHs</span><span class="o">.</span><span class="n">GetId</span><span class="p">()]</span> <span class="o">=</span> <span class="p">[</span><span class="n">inei</span><span class="p">,</span><span class="n">i</span><span class="p">]</span>
+                <span class="n">Ids</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">nHs</span><span class="p">)</span>
+                <span class="n">nHs</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_CHECKBOX</span><span class="p">,</span> <span class="n">OnHSelect</span><span class="p">)</span>
+                <span class="n">checks</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">nHs</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
+            <span class="n">Indx</span><span class="p">[</span><span class="n">inei</span><span class="p">]</span> <span class="o">=</span> <span class="n">Ids</span>
+            <span class="n">dataSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">checks</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
+            <span class="n">lineSizer</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">BoxSizer</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">HORIZONTAL</span><span class="p">)</span>
+            <span class="k">for</span> <span class="n">ib</span><span class="p">,</span><span class="n">bond</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">neigh</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">0</span><span class="p">]):</span>
+                <span class="n">Bond</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">CheckBox</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="n">label</span><span class="o">=</span><span class="s">&#39;: </span><span class="si">%s</span><span class="s">, </span><span class="si">%.3f</span><span class="s">&#39;</span><span class="o">%</span><span class="p">(</span><span class="n">bond</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">bond</span><span class="p">[</span><span class="mi">1</span><span class="p">]))</span>
+                <span class="n">Bond</span><span class="o">.</span><span class="n">SetValue</span><span class="p">(</span><span class="n">bond</span><span class="p">[</span><span class="mi">2</span><span class="p">])</span>
+                <span class="n">Indx</span><span class="p">[</span><span class="n">Bond</span><span class="o">.</span><span class="n">GetId</span><span class="p">()]</span> <span class="o">=</span> <span class="p">[</span><span class="n">inei</span><span class="p">,</span><span class="n">ib</span><span class="p">]</span>
+                <span class="n">Bond</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_CHECKBOX</span><span class="p">,</span><span class="n">OnBond</span><span class="p">)</span>                
+                <span class="n">lineSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">Bond</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>                
+            <span class="n">dataSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">lineSizer</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">RIGHT</span><span class="p">,</span><span class="mi">10</span><span class="p">)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">dataSizer</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">wx</span><span class="o">.</span><span class="n">LEFT</span><span class="p">,</span><span class="mi">5</span><span class="p">)</span>
+
+        <span class="n">CancelBtn</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Button</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;Cancel&#39;</span><span class="p">)</span>
+        <span class="n">CancelBtn</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_BUTTON</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnCancel</span><span class="p">)</span>
+        <span class="n">OkBtn</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Button</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;Ok&#39;</span><span class="p">)</span>
+        <span class="n">OkBtn</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_BUTTON</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOk</span><span class="p">)</span>
+        <span class="n">btnSizer</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">BoxSizer</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">HORIZONTAL</span><span class="p">)</span>
+        <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">20</span><span class="p">,</span><span class="mi">20</span><span class="p">),</span><span class="mi">1</span><span class="p">)</span>
+        <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">OkBtn</span><span class="p">)</span>
+        <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">20</span><span class="p">,</span><span class="mi">20</span><span class="p">),</span><span class="mi">1</span><span class="p">)</span>
+        <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">CancelBtn</span><span class="p">)</span>
+        <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">20</span><span class="p">,</span><span class="mi">20</span><span class="p">),</span><span class="mi">1</span><span class="p">)</span>
+        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">btnSizer</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">wx</span><span class="o">.</span><span class="n">BOTTOM</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">TOP</span><span class="p">,</span> <span class="mi">10</span><span class="p">)</span>
+        <span class="n">size</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">GetSize</span><span class="p">())</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="o">.</span><span class="n">SetupScrolling</span><span class="p">()</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="o">.</span><span class="n">SetSizer</span><span class="p">(</span><span class="n">mainSizer</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="o">.</span><span class="n">SetAutoLayout</span><span class="p">(</span><span class="mi">1</span><span class="p">)</span>
+        <span class="n">size</span> <span class="o">=</span> <span class="p">[</span><span class="n">size</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">-</span><span class="mi">5</span><span class="p">,</span><span class="n">size</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">-</span><span class="mi">20</span><span class="p">]</span>       <span class="c">#this fiddling is needed for older wx!</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="o">.</span><span class="n">SetSize</span><span class="p">(</span><span class="n">size</span><span class="p">)</span>
+        </div>
+<div class="viewcode-block" id="AddHatomDialog.GetData"><a class="viewcode-back" href="../GSASIIGUIr.html#GSASIIgrid.AddHatomDialog.GetData">[docs]</a>    <span class="k">def</span> <span class="nf">GetData</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
+        <span class="s">&#39;Returns the values from the dialog&#39;</span>
+        <span class="k">for</span> <span class="n">neigh</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">Neigh</span><span class="p">:</span>
+            <span class="k">for</span> <span class="n">ibond</span><span class="p">,</span><span class="n">bond</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">neigh</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">0</span><span class="p">]):</span>
+                <span class="k">if</span> <span class="ow">not</span> <span class="n">bond</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span>
+                    <span class="n">neigh</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">][</span><span class="n">ibond</span><span class="p">]</span> <span class="o">=</span> <span class="mi">0</span>   <span class="c">#deselected bond</span>
+            <span class="n">neigh</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">a</span> <span class="k">for</span> <span class="n">a</span> <span class="ow">in</span>  <span class="n">neigh</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">]</span> <span class="k">if</span> <span class="n">a</span><span class="p">]</span>
+        <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">Neigh</span>       <span class="c">#has #Hs to add for each entry</span>
+        </div>
+<div class="viewcode-block" id="AddHatomDialog.OnOk"><a class="viewcode-back" href="../GSASIIGUIr.html#GSASIIgrid.AddHatomDialog.OnOk">[docs]</a>    <span class="k">def</span> <span class="nf">OnOk</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="p">):</span>
+        <span class="s">&#39;Called when the OK button is pressed&#39;</span>
+        <span class="n">parent</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">GetParent</span><span class="p">()</span>
+        <span class="n">parent</span><span class="o">.</span><span class="n">Raise</span><span class="p">()</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">EndModal</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">ID_OK</span><span class="p">)</span>              
 </div>
+    <span class="k">def</span> <span class="nf">OnCancel</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">event</span><span class="p">):</span>
+        <span class="n">parent</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">GetParent</span><span class="p">()</span>
+        <span class="n">parent</span><span class="o">.</span><span class="n">Raise</span><span class="p">()</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">EndModal</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">ID_CANCEL</span><span class="p">)</span>
+
+<span class="c">################################################################################</span></div>
 <div class="viewcode-block" id="DisAglDialog"><a class="viewcode-back" href="../GSASIIGUIr.html#GSASIIgrid.DisAglDialog">[docs]</a><span class="k">class</span> <span class="nc">DisAglDialog</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">Dialog</span><span class="p">):</span>
     <span class="sd">&#39;&#39;&#39;Distance/Angle Controls input dialog. After</span>
@@ -388 +493 @@
 <span class="sd">      search ranges for each element.</span>
 <span class="sd">    &#39;&#39;&#39;</span>
-    <span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">parent</span><span class="p">,</span><span class="n">data</span><span class="p">,</span><span class="n">default</span><span class="p">):</span>
+    <span class="k">def</span> <span class="nf">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">parent</span><span class="p">,</span><span class="n">data</span><span class="p">,</span><span class="n">default</span><span class="p">,</span><span class="n">Reset</span><span class="o">=</span><span class="bp">True</span><span class="p">):</span>
         <span class="n">wx</span><span class="o">.</span><span class="n">Dialog</span><span class="o">.</span><span class="n">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">parent</span><span class="p">,</span><span class="n">wx</span><span class="o">.</span><span class="n">ID_ANY</span><span class="p">,</span>
                            <span class="s">&#39;Distance Angle Controls&#39;</span><span class="p">,</span> 
             <span class="n">pos</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">DefaultPosition</span><span class="p">,</span><span class="n">style</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">DEFAULT_DIALOG_STYLE</span><span class="p">)</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">default</span> <span class="o">=</span> <span class="n">default</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">Reset</span> <span class="o">=</span> <span class="n">Reset</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">panel</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Panel</span><span class="p">(</span><span class="bp">self</span><span class="p">)</span>         <span class="c">#just a dummy - gets destroyed in Draw!</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">_default</span><span class="p">(</span><span class="n">data</span><span class="p">,</span><span class="bp">self</span><span class="o">.</span><span class="n">default</span><span class="p">)</span>
@@ -453 +559 @@
         <span class="n">OkBtn</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Button</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&quot;Ok&quot;</span><span class="p">)</span>
         <span class="n">OkBtn</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_BUTTON</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnOk</span><span class="p">)</span>
-        <span class="n">ResetBtn</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Button</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;Reset&#39;</span><span class="p">)</span>
-        <span class="n">ResetBtn</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_BUTTON</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnReset</span><span class="p">)</span>
         <span class="n">btnSizer</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">BoxSizer</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">HORIZONTAL</span><span class="p">)</span>
         <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">20</span><span class="p">,</span><span class="mi">20</span><span class="p">),</span><span class="mi">1</span><span class="p">)</span>
         <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">OkBtn</span><span class="p">)</span>
-        <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">ResetBtn</span><span class="p">)</span>
+        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">Reset</span><span class="p">:</span>
+            <span class="n">ResetBtn</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Button</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">panel</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39;Reset&#39;</span><span class="p">)</span>
+            <span class="n">ResetBtn</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_BUTTON</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">OnReset</span><span class="p">)</span>
+            <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">ResetBtn</span><span class="p">)</span>
         <span class="n">btnSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">20</span><span class="p">,</span><span class="mi">20</span><span class="p">),</span><span class="mi">1</span><span class="p">)</span>
         <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">btnSizer</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">wx</span><span class="o">.</span><span class="n">EXPAND</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">BOTTOM</span><span class="o">|</span><span class="n">wx</span><span class="o">.</span><span class="n">TOP</span><span class="p">,</span> <span class="mi">10</span><span class="p">)</span>
@@ -676 +783 @@
         <span class="bp">self</span><span class="o">.</span><span class="n">ConstraintEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_FUNCTADD</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Add New Var&#39;</span><span class="p">,</span>
             <span class="n">help</span><span class="o">=</span><span class="s">&#39;Add variable composed of existing parameter&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">ConstraintEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_EQUIVALANCEATOMS</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Add atom equivalence&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Add equivalences between atom parameter values&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">ConstraintEdit</span><span class="o">.</span><span class="n">Enable</span><span class="p">(</span><span class="n">wxID_EQUIVALANCEATOMS</span><span class="p">,</span><span class="bp">False</span><span class="p">)</span>
+<span class="c">#        self.ConstraintEdit.Append(id=wxID_ADDRIDING, kind=wx.ITEM_NORMAL,text=&#39;Add H riding constraints&#39;,</span>
+<span class="c">#            help=&#39;Add H atom riding constraints between atom parameter values&#39;)</span>
+<span class="c">#        self.ConstraintEdit.Enable(wxID_ADDRIDING,False)</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">PostfillDataMenu</span><span class="p">()</span>
 
@@ -836 +949 @@
         <span class="bp">self</span><span class="o">.</span><span class="n">BackEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_PEAKSMOVE</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Move peaks&#39;</span><span class="p">,</span>
             <span class="n">help</span><span class="o">=</span><span class="s">&#39;Move background peaks to Peak List&#39;</span><span class="p">)</span>
-            
+        <span class="bp">self</span><span class="o">.</span><span class="n">BackFixed</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">Menu</span><span class="p">(</span><span class="n">title</span><span class="o">=</span><span class="s">&#39;&#39;</span><span class="p">)</span> <span class="c"># fixed background point menu</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">BackMenu</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="n">menu</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">BackFixed</span><span class="p">,</span> <span class="n">title</span><span class="o">=</span><span class="s">&#39;Fixed Points&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span> <span class="o">=</span> <span class="p">{}</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Add&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> <span class="c"># N.B. not using wxID_ global as for other menu items</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">BackFixed</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Add&#39;</span><span class="p">],</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_RADIO</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Add&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Add fixed background points with mouse clicks&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Move&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> 
+        <span class="n">item</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">BackFixed</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Move&#39;</span><span class="p">],</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_RADIO</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Move&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Move selected fixed background points with mouse drags&#39;</span><span class="p">)</span>
+        <span class="n">item</span><span class="o">.</span><span class="n">Check</span><span class="p">(</span><span class="bp">True</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Del&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">BackFixed</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Del&#39;</span><span class="p">],</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_RADIO</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Delete&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Delete fixed background points with mouse clicks&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Clear&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> 
+        <span class="bp">self</span><span class="o">.</span><span class="n">BackFixed</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Clear&#39;</span><span class="p">],</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Clear&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Clear fixed background points&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Fit&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">wx</span><span class="o">.</span><span class="n">NewId</span><span class="p">()</span> 
+        <span class="bp">self</span><span class="o">.</span><span class="n">BackFixed</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="bp">self</span><span class="o">.</span><span class="n">wxID_BackPts</span><span class="p">[</span><span class="s">&#39;Fit&#39;</span><span class="p">],</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Fit background&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Fit background function to fixed background points&#39;</span><span class="p">)</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">PostfillDataMenu</span><span class="p">()</span>
             
@@ -937 +1068 @@
         <span class="bp">self</span><span class="o">.</span><span class="n">MakeNewPhase</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">IndexEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span> <span class="nb">id</span><span class="o">=</span><span class="n">wxID_MAKENEWPHASE</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span>
             <span class="n">text</span><span class="o">=</span><span class="s">&#39;Make new phase&#39;</span><span class="p">,</span><span class="n">help</span><span class="o">=</span><span class="s">&#39;Make new phase from selected unit cell&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">ExportCells</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">IndexEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span> <span class="nb">id</span><span class="o">=</span><span class="n">wxID_EXPORTCELLS</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span>
+            <span class="n">text</span><span class="o">=</span><span class="s">&#39;Export cell list&#39;</span><span class="p">,</span><span class="n">help</span><span class="o">=</span><span class="s">&#39;Export cell list to csv file&#39;</span><span class="p">)</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">PostfillDataMenu</span><span class="p">()</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">IndexPeaks</span><span class="o">.</span><span class="n">Enable</span><span class="p">(</span><span class="bp">False</span><span class="p">)</span>
@@ -1027 +1160 @@
         <span class="bp">self</span><span class="o">.</span><span class="n">ImageEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="n">help</span><span class="o">=</span><span class="s">&#39;Load image controls from file&#39;</span><span class="p">,</span> 
             <span class="nb">id</span><span class="o">=</span><span class="n">wxID_IMLOADCONTROLS</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Load Controls&#39;</span><span class="p">)</span>
+        <span class="k">try</span><span class="p">:</span> <span class="c"># remove after AutoInt is completed</span>
+            <span class="kn">import</span> <span class="nn">autoint</span>
+            <span class="bp">self</span><span class="o">.</span><span class="n">ImageEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="n">help</span><span class="o">=</span><span class="s">&#39;Open Auto-integration window to integrate a series of images&#39;</span><span class="p">,</span> 
+                <span class="nb">id</span><span class="o">=</span><span class="n">wxID_IMAUTOINTEG</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Auto Integrate&#39;</span><span class="p">)</span>
+            <span class="k">print</span> <span class="s">&quot;development code: AutoInt found&quot;</span>
+        <span class="k">except</span> <span class="ne">ImportError</span><span class="p">:</span>
+            <span class="k">pass</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">PostfillDataMenu</span><span class="p">()</span>
             
@@ -1162 +1302 @@
         <span class="bp">self</span><span class="o">.</span><span class="n">AtomEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_ATOMVIEWINSERT</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Insert view point&#39;</span><span class="p">,</span>
             <span class="n">help</span><span class="o">=</span><span class="s">&#39;Select atom row to insert before; inserted as an H atom&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">AtomEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_ADDHATOM</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Insert H atoms&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Insert H atoms in standard positions bonded to selected atoms&#39;</span><span class="p">)</span>
+        <span class="bp">self</span><span class="o">.</span><span class="n">AtomEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_UPDATEHATOM</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Update H atoms&#39;</span><span class="p">,</span>
+            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Update H atoms in standard positions&#39;</span><span class="p">)</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">AtomEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_ATOMMOVE</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Move atom to view point&#39;</span><span class="p">,</span>
             <span class="n">help</span><span class="o">=</span><span class="s">&#39;Select single atom to move&#39;</span><span class="p">)</span>
@@ -1295 +1439 @@
         <span class="bp">self</span><span class="o">.</span><span class="n">TextureEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_REFINETEXTURE</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Refine texture&#39;</span><span class="p">,</span> 
             <span class="n">help</span><span class="o">=</span><span class="s">&#39;Refine the texture coefficients from sequential results&#39;</span><span class="p">)</span>
-        <span class="bp">self</span><span class="o">.</span><span class="n">TextureEdit</span><span class="o">.</span><span class="n">Append</span><span class="p">(</span><span class="nb">id</span><span class="o">=</span><span class="n">wxID_CLEARTEXTURE</span><span class="p">,</span> <span class="n">kind</span><span class="o">=</span><span class="n">wx</span><span class="o">.</span><span class="n">ITEM_NORMAL</span><span class="p">,</span><span class="n">text</span><span class="o">=</span><span class="s">&#39;Clear texture&#39;</span><span class="p">,</span> 
-            <span class="n">help</span><span class="o">=</span><span class="s">&#39;Clear the texture coefficients&#39;</span> <span class="p">)</span>
+<span class="c">#        self.TextureEdit.Append(id=wxID_CLEARTEXTURE, kind=wx.ITEM_NORMAL,text=&#39;Clear texture&#39;, </span>
+<span class="c">#            help=&#39;Clear the texture coefficients&#39; )</span>
         <span class="bp">self</span><span class="o">.</span><span class="n">PostfillDataMenu</span><span class="p">()</span>
             
@@ -1453 +1597 @@
     <span class="k">if</span> <span class="s">&#39;UsrReject&#39;</span> <span class="ow">not</span> <span class="ow">in</span> <span class="n">data</span><span class="p">:</span>
         <span class="n">data</span><span class="p">[</span><span class="s">&#39;UsrReject&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="p">{</span><span class="s">&#39;minF/sig&#39;</span><span class="p">:</span><span class="mi">0</span><span class="p">,</span><span class="s">&#39;MinExt&#39;</span><span class="p">:</span><span class="mf">0.01</span><span class="p">,</span><span class="s">&#39;MaxDF/F&#39;</span><span class="p">:</span><span class="mf">20.</span><span class="p">,</span><span class="s">&#39;MaxD&#39;</span><span class="p">:</span><span class="mf">500.</span><span class="p">,</span><span class="s">&#39;MinD&#39;</span><span class="p">:</span><span class="mf">0.05</span><span class="p">}</span>
-     
+    <span class="k">if</span> <span class="s">&#39;HatomFix&#39;</span> <span class="ow">not</span> <span class="ow">in</span> <span class="n">data</span><span class="p">:</span>
+        <span class="n">data</span><span class="p">[</span><span class="s">&#39;HatomFix&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="bp">False</span>
     
     <span class="c">#end patch</span>
@@ -1543 +1688 @@
         <span class="k">def</span> <span class="nf">OnFsqRef</span><span class="p">(</span><span class="n">event</span><span class="p">):</span>
             <span class="n">data</span><span class="p">[</span><span class="s">&#39;F**2&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">fsqRef</span><span class="o">.</span><span class="n">GetValue</span><span class="p">()</span>
+            
+        <span class="k">def</span> <span class="nf">OnHatomFix</span><span class="p">(</span><span class="n">event</span><span class="p">):</span>
+            <span class="n">data</span><span class="p">[</span><span class="s">&#39;HatomFix&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">Hfix</span><span class="o">.</span><span class="n">GetValue</span><span class="p">()</span>
         
         <span class="k">def</span> <span class="nf">OnUsrRej</span><span class="p">(</span><span class="n">event</span><span class="p">):</span>
@@ -1601 +1749 @@
                 <span class="n">usrrej</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_KILL_FOCUS</span><span class="p">,</span><span class="n">OnUsrRej</span><span class="p">)</span>
                 <span class="n">LSSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">usrrej</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
+<span class="c">#        Hfix = wx.CheckBox(G2frame.dataDisplay,-1,label=&#39;Regularize H atoms? &#39;)</span>
+<span class="c">#        Hfix.SetValue(data[&#39;HatomFix&#39;])</span>
+<span class="c">#        Hfix.Bind(wx.EVT_CHECKBOX,OnHatomFix)</span>
+<span class="c">#        LSSizer.Add(Hfix,0,WACV)   #for now</span>
         <span class="k">return</span> <span class="n">LSSizer</span>
         
@@ -2736 +2888 @@
         <span class="n">Hmin</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">([</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">min</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">0</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">min</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">1</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">min</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">2</span><span class="p">]))])</span>
         <span class="n">Hmax</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">([</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">max</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">0</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">max</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">1</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">max</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">2</span><span class="p">]))])</span>
-        <span class="n">Vpoint</span> <span class="o">=</span> <span class="p">[</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">0</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">1</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">2</span><span class="p">]))]</span>
-        <span class="n">controls</span> <span class="o">=</span> <span class="p">{</span><span class="s">&#39;Type&#39;</span> <span class="p">:</span> <span class="s">&#39;Fosq&#39;</span><span class="p">,</span><span class="s">&#39;Iscale&#39;</span> <span class="p">:</span> <span class="bp">False</span><span class="p">,</span><span class="s">&#39;HKLmax&#39;</span> <span class="p">:</span> <span class="n">Hmax</span><span class="p">,</span><span class="s">&#39;HKLmin&#39;</span> <span class="p">:</span> <span class="n">Hmin</span><span class="p">,</span>
+        <span class="n">Vpoint</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">([</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">0</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">1</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">2</span><span class="p">]))])</span>
+        <span class="n">controls</span> <span class="o">=</span> <span class="p">{</span><span class="s">&#39;Type&#39;</span> <span class="p">:</span> <span class="s">&#39;Fosq&#39;</span><span class="p">,</span><span class="s">&#39;Iscale&#39;</span> <span class="p">:</span> <span class="bp">False</span><span class="p">,</span><span class="s">&#39;HKLmax&#39;</span> <span class="p">:</span> <span class="n">Hmax</span><span class="p">,</span><span class="s">&#39;HKLmin&#39;</span> <span class="p">:</span> <span class="n">Hmin</span><span class="p">,</span><span class="s">&#39;Zone&#39;</span><span class="p">:</span><span class="bp">False</span><span class="p">,</span><span class="s">&#39;viewKey&#39;</span><span class="p">:</span><span class="s">&#39;L&#39;</span><span class="p">,</span>
             <span class="s">&#39;FoMax&#39;</span> <span class="p">:</span> <span class="n">FoMax</span><span class="p">,</span><span class="s">&#39;Scale&#39;</span> <span class="p">:</span> <span class="mf">1.0</span><span class="p">,</span><span class="s">&#39;Drawing&#39;</span><span class="p">:{</span><span class="s">&#39;viewPoint&#39;</span><span class="p">:[</span><span class="n">Vpoint</span><span class="p">,[]],</span><span class="s">&#39;default&#39;</span><span class="p">:</span><span class="n">Vpoint</span><span class="p">[:],</span>
-            <span class="s">&#39;backColor&#39;</span><span class="p">:[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">],</span><span class="s">&#39;depthFog&#39;</span><span class="p">:</span><span class="bp">False</span><span class="p">,</span><span class="s">&#39;Zclip&#39;</span><span class="p">:</span><span class="mf">10.0</span><span class="p">,</span><span class="s">&#39;cameraPos&#39;</span><span class="p">:</span><span class="mf">10.</span><span class="p">,</span><span class="s">&#39;Zstep&#39;</span><span class="p">:</span><span class="mf">0.05</span><span class="p">,</span>
-            <span class="s">&#39;Scale&#39;</span><span class="p">:</span><span class="mf">1.0</span><span class="p">,</span><span class="s">&#39;oldxy&#39;</span><span class="p">:[],</span><span class="s">&#39;viewDir&#39;</span><span class="p">:[</span><span class="mi">1</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">]},</span><span class="s">&#39;Super&#39;</span><span class="p">:</span><span class="n">Super</span><span class="p">,</span><span class="s">&#39;SuperVec&#39;</span><span class="p">:</span><span class="n">SuperVec</span><span class="p">}</span>
+            <span class="s">&#39;backColor&#39;</span><span class="p">:[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">],</span><span class="s">&#39;depthFog&#39;</span><span class="p">:</span><span class="bp">False</span><span class="p">,</span><span class="s">&#39;Zclip&#39;</span><span class="p">:</span><span class="mf">10.0</span><span class="p">,</span><span class="s">&#39;cameraPos&#39;</span><span class="p">:</span><span class="mf">10.</span><span class="p">,</span><span class="s">&#39;Zstep&#39;</span><span class="p">:</span><span class="mf">0.05</span><span class="p">,</span><span class="s">&#39;viewUp&#39;</span><span class="p">:[</span><span class="mi">0</span><span class="p">,</span><span class="mi">1</span><span class="p">,</span><span class="mi">0</span><span class="p">],</span>
+            <span class="s">&#39;Scale&#39;</span><span class="p">:</span><span class="mf">1.0</span><span class="p">,</span><span class="s">&#39;oldxy&#39;</span><span class="p">:[],</span><span class="s">&#39;viewDir&#39;</span><span class="p">:[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">1</span><span class="p">]},</span><span class="s">&#39;Super&#39;</span><span class="p">:</span><span class="n">Super</span><span class="p">,</span><span class="s">&#39;SuperVec&#39;</span><span class="p">:</span><span class="n">SuperVec</span><span class="p">}</span>
         <span class="n">G2plt</span><span class="o">.</span><span class="n">Plot3DSngl</span><span class="p">(</span><span class="n">G2frame</span><span class="p">,</span><span class="n">newPlot</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">Data</span><span class="o">=</span><span class="n">controls</span><span class="p">,</span><span class="n">hklRef</span><span class="o">=</span><span class="n">refList</span><span class="p">,</span><span class="n">Title</span><span class="o">=</span><span class="n">phaseName</span><span class="p">)</span>
         
@@ -2767 +2919 @@
         <span class="n">Hmax</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">([</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">max</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">0</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">max</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">1</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">max</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">2</span><span class="p">]))])</span>
         <span class="n">Vpoint</span> <span class="o">=</span> <span class="p">[</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">0</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">1</span><span class="p">])),</span><span class="nb">int</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">mean</span><span class="p">(</span><span class="n">refList</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">2</span><span class="p">]))]</span>
-        <span class="n">controls</span> <span class="o">=</span> <span class="p">{</span><span class="s">&#39;Type&#39;</span> <span class="p">:</span> <span class="s">&#39;Fosq&#39;</span><span class="p">,</span><span class="s">&#39;Iscale&#39;</span> <span class="p">:</span> <span class="bp">False</span><span class="p">,</span><span class="s">&#39;HKLmax&#39;</span> <span class="p">:</span> <span class="n">Hmax</span><span class="p">,</span><span class="s">&#39;HKLmin&#39;</span> <span class="p">:</span> <span class="n">Hmin</span><span class="p">,</span>
+        <span class="n">controls</span> <span class="o">=</span> <span class="p">{</span><span class="s">&#39;Type&#39;</span> <span class="p">:</span> <span class="s">&#39;Fosq&#39;</span><span class="p">,</span><span class="s">&#39;Iscale&#39;</span> <span class="p">:</span> <span class="bp">False</span><span class="p">,</span><span class="s">&#39;HKLmax&#39;</span> <span class="p">:</span> <span class="n">Hmax</span><span class="p">,</span><span class="s">&#39;HKLmin&#39;</span> <span class="p">:</span> <span class="n">Hmin</span><span class="p">,</span><span class="s">&#39;Zone&#39;</span><span class="p">:</span><span class="bp">False</span><span class="p">,</span><span class="s">&#39;viewKey&#39;</span><span class="p">:</span><span class="s">&#39;L&#39;</span><span class="p">,</span>
             <span class="s">&#39;FoMax&#39;</span> <span class="p">:</span> <span class="n">FoMax</span><span class="p">,</span><span class="s">&#39;Scale&#39;</span> <span class="p">:</span> <span class="mf">1.0</span><span class="p">,</span><span class="s">&#39;Drawing&#39;</span><span class="p">:{</span><span class="s">&#39;viewPoint&#39;</span><span class="p">:[</span><span class="n">Vpoint</span><span class="p">,[]],</span><span class="s">&#39;default&#39;</span><span class="p">:</span><span class="n">Vpoint</span><span class="p">[:],</span>
-            <span class="s">&#39;backColor&#39;</span><span class="p">:[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">],</span><span class="s">&#39;depthFog&#39;</span><span class="p">:</span><span class="bp">False</span><span class="p">,</span><span class="s">&#39;Zclip&#39;</span><span class="p">:</span><span class="mf">10.0</span><span class="p">,</span><span class="s">&#39;cameraPos&#39;</span><span class="p">:</span><span class="mf">10.</span><span class="p">,</span><span class="s">&#39;Zstep&#39;</span><span class="p">:</span><span class="mf">0.05</span><span class="p">,</span>
+            <span class="s">&#39;backColor&#39;</span><span class="p">:[</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">],</span><span class="s">&#39;depthFog&#39;</span><span class="p">:</span><span class="bp">False</span><span class="p">,</span><span class="s">&#39;Zclip&#39;</span><span class="p">:</span><span class="mf">10.0</span><span class="p">,</span><span class="s">&#39;cameraPos&#39;</span><span class="p">:</span><span class="mf">10.</span><span class="p">,</span><span class="s">&#39;Zstep&#39;</span><span class="p">:</span><span class="mf">0.05</span><span class="p">,</span><span class="s">&#39;viewUp&#39;</span><span class="p">:[</span><span class="mi">0</span><span class="p">,</span><span class="mi">1</span><span class="p">,</span><span class="mi">0</span><span class="p">],</span>
             <span class="s">&#39;Scale&#39;</span><span class="p">:</span><span class="mf">1.0</span><span class="p">,</span><span class="s">&#39;oldxy&#39;</span><span class="p">:[],</span><span class="s">&#39;viewDir&#39;</span><span class="p">:[</span><span class="mi">1</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="mi">0</span><span class="p">]},</span><span class="s">&#39;Super&#39;</span><span class="p">:</span><span class="n">Super</span><span class="p">,</span><span class="s">&#39;SuperVec&#39;</span><span class="p">:</span><span class="n">SuperVec</span><span class="p">}</span>
         <span class="n">G2plt</span><span class="o">.</span><span class="n">Plot3DSngl</span><span class="p">(</span><span class="n">G2frame</span><span class="p">,</span><span class="n">newPlot</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">Data</span><span class="o">=</span><span class="n">controls</span><span class="p">,</span><span class="n">hklRef</span><span class="o">=</span><span class="n">refList</span><span class="p">,</span><span class="n">Title</span><span class="o">=</span><span class="n">phaseName</span><span class="p">)</span>
@@ -2784 +2936 @@
         <span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="s">&#39;wtFactor&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">val</span>
         <span class="n">wtval</span><span class="o">.</span><span class="n">SetValue</span><span class="p">(</span><span class="s">&#39;</span><span class="si">%.3f</span><span class="s">&#39;</span><span class="o">%</span><span class="p">(</span><span class="n">val</span><span class="p">))</span>
+        
+    <span class="k">def</span> <span class="nf">OnCompression</span><span class="p">(</span><span class="n">event</span><span class="p">):</span>
+        <span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">=</span> <span class="nb">int</span><span class="p">(</span><span class="n">comp</span><span class="o">.</span><span class="n">GetValue</span><span class="p">())</span>
         
     <span class="k">def</span> <span class="nf">onCopyPlotCtrls</span><span class="p">(</span><span class="n">event</span><span class="p">):</span>
@@ -2801 +2956 @@
     <span class="k">if</span> <span class="s">&#39;wtFactor&#39;</span> <span class="ow">not</span> <span class="ow">in</span> <span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">]:</span>
         <span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span> <span class="o">=</span> <span class="p">{</span><span class="s">&#39;wtFactor&#39;</span><span class="p">:</span><span class="mf">1.0</span><span class="p">}</span>
+<span class="c">#    if kind == &#39;PWDR&#39; and &#39;Compression&#39; not in data[0]:</span>
+<span class="c">#        data[0][&#39;Compression&#39;] = 1</span>
     <span class="c">#if isinstance(data[1],list) and kind == &#39;HKLF&#39;:</span>
     <span class="k">if</span> <span class="s">&#39;list&#39;</span> <span class="ow">in</span> <span class="nb">str</span><span class="p">(</span><span class="nb">type</span><span class="p">(</span><span class="n">data</span><span class="p">[</span><span class="mi">1</span><span class="p">]))</span> <span class="ow">and</span> <span class="n">kind</span> <span class="o">==</span> <span class="s">&#39;HKLF&#39;</span><span class="p">:</span>
@@ -2833 +2990 @@
     <span class="n">wtval</span><span class="o">.</span><span class="n">Bind</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">EVT_KILL_FOCUS</span><span class="p">,</span><span class="n">OnWtFactor</span><span class="p">)</span>
     <span class="n">wtSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wtval</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">WACV</span><span class="p">)</span>
+<span class="c">#    if kind == &#39;PWDR&#39;:         #possible future compression feature; NB above patch as well</span>
+<span class="c">#        wtSizer.Add(wx.StaticText(G2frame.dataDisplay,-1,&#39; Compression factor: &#39;),0,WACV)</span>
+<span class="c">#        choice = [&#39;1&#39;,&#39;2&#39;,&#39;3&#39;,&#39;4&#39;,&#39;5&#39;,&#39;6&#39;]</span>
+<span class="c">#        comp = wx.ComboBox(parent=G2frame.dataDisplay,choices=choice,</span>
+<span class="c">#            style=wx.CB_READONLY|wx.CB_DROPDOWN)</span>
+<span class="c">#        comp.SetValue(str(data[0][&#39;Compression&#39;]))</span>
+<span class="c">#        comp.Bind(wx.EVT_COMBOBOX, OnCompression)</span>
+<span class="c">#        wtSizer.Add(comp,0,WACV)</span>
     <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wtSizer</span><span class="p">)</span>
     <span class="k">if</span> <span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&#39;Dummy&#39;</span><span class="p">):</span>
@@ -2855 +3020 @@
         <span class="k">for</span> <span class="n">value</span> <span class="ow">in</span> <span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">]:</span>
             <span class="k">if</span> <span class="s">&#39;Nref&#39;</span> <span class="ow">in</span> <span class="n">value</span><span class="p">:</span>
-                <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),)</span>
                 <span class="n">pfx</span> <span class="o">=</span> <span class="n">value</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">&#39;Nref&#39;</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span>
                 <span class="n">name</span> <span class="o">=</span> <span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="n">pfx</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">&#39;:&#39;</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="s">&#39;::Name&#39;</span><span class="p">,</span><span class="s">&#39;?&#39;</span><span class="p">)</span>
-                <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="n">G2frame</span><span class="o">.</span><span class="n">dataDisplay</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39; For phase &#39;</span><span class="o">+</span><span class="n">name</span><span class="o">+</span><span class="s">&#39;:&#39;</span><span class="p">))</span>
-                <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="n">G2frame</span><span class="o">.</span><span class="n">dataDisplay</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span>
-                    <span class="s">u&#39; Unweighted phase residuals RF</span><span class="se">\u00b2</span><span class="s">: </span><span class="si">%.3f%%</span><span class="s">, RF: </span><span class="si">%.3f%%</span><span class="s"> on </span><span class="si">%d</span><span class="s"> reflections  &#39;</span><span class="o">%</span> \
-                    <span class="p">(</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">pfx</span><span class="o">+</span><span class="s">&#39;Rf^2&#39;</span><span class="p">],</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">pfx</span><span class="o">+</span><span class="s">&#39;Rf&#39;</span><span class="p">],</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">value</span><span class="p">])))</span>
+                <span class="k">if</span> <span class="s">&#39;SS&#39;</span> <span class="ow">in</span> <span class="n">value</span><span class="p">:</span>
+                    <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),)</span>
+                    <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="n">G2frame</span><span class="o">.</span><span class="n">dataDisplay</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39; For incommensurate phase &#39;</span><span class="o">+</span><span class="n">name</span><span class="o">+</span><span class="s">&#39;:&#39;</span><span class="p">))</span>
+                    <span class="k">for</span> <span class="n">m</span><span class="p">,(</span><span class="n">Rf2</span><span class="p">,</span><span class="n">Rf</span><span class="p">,</span><span class="n">Nobs</span><span class="p">)</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="nb">zip</span><span class="p">(</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">pfx</span><span class="o">+</span><span class="s">&#39;Rf^2&#39;</span><span class="p">],</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">pfx</span><span class="o">+</span><span class="s">&#39;Rf&#39;</span><span class="p">],</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">value</span><span class="p">])):</span>
+                        <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="n">G2frame</span><span class="o">.</span><span class="n">dataDisplay</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span>
+                            <span class="s">u&#39; m = +/- </span><span class="si">%d</span><span class="s">: RF</span><span class="se">\u00b2</span><span class="s">: </span><span class="si">%.3f%%</span><span class="s">, RF: </span><span class="si">%.3f%%</span><span class="s"> on </span><span class="si">%d</span><span class="s"> reflections  &#39;</span><span class="o">%</span> \
+                            <span class="p">(</span><span class="n">m</span><span class="p">,</span><span class="n">Rf2</span><span class="p">,</span><span class="n">Rf</span><span class="p">,</span><span class="n">Nobs</span><span class="p">)))</span>
+                <span class="k">else</span><span class="p">:</span>
+                    <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),)</span>
+                    <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="n">G2frame</span><span class="o">.</span><span class="n">dataDisplay</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span><span class="s">&#39; For phase &#39;</span><span class="o">+</span><span class="n">name</span><span class="o">+</span><span class="s">&#39;:&#39;</span><span class="p">))</span>
+                    <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">(</span><span class="n">wx</span><span class="o">.</span><span class="n">StaticText</span><span class="p">(</span><span class="n">G2frame</span><span class="o">.</span><span class="n">dataDisplay</span><span class="p">,</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span>
+                        <span class="s">u&#39; Unweighted phase residuals RF</span><span class="se">\u00b2</span><span class="s">: </span><span class="si">%.3f%%</span><span class="s">, RF: </span><span class="si">%.3f%%</span><span class="s"> on </span><span class="si">%d</span><span class="s"> reflections  &#39;</span><span class="o">%</span> \
+                        <span class="p">(</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">pfx</span><span class="o">+</span><span class="s">&#39;Rf^2&#39;</span><span class="p">],</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">pfx</span><span class="o">+</span><span class="s">&#39;Rf&#39;</span><span class="p">],</span><span class="n">data</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="n">value</span><span class="p">])))</span>
+                    
     <span class="n">mainSizer</span><span class="o">.</span><span class="n">Add</span><span class="p">((</span><span class="mi">5</span><span class="p">,</span><span class="mi">5</span><span class="p">),)</span>
     <span class="n">mainSizer</span><span class="o">.</span><span class="n">Layout</span><span class="p">()</span>    
@@ -2870 +3044 @@
     <span class="n">G2frame</span><span class="o">.</span><span class="n">PatternTree</span><span class="o">.</span><span class="n">SetItemPyData</span><span class="p">(</span><span class="n">item</span><span class="p">,</span><span class="n">data</span><span class="p">)</span>
     <span class="k">if</span> <span class="n">kind</span> <span class="ow">in</span> <span class="p">[</span><span class="s">&#39;PWDR&#39;</span><span class="p">,</span><span class="s">&#39;SASD&#39;</span><span class="p">]:</span>
-        <span class="n">G2plt</span><span class="o">.</span><span class="n">PlotPatterns</span><span class="p">(</span><span class="n">G2frame</span><span class="p">,</span><span class="n">plotType</span><span class="o">=</span><span class="n">kind</span><span class="p">,</span><span class="n">newPlot</span><span class="o">=</span><span class="bp">True</span><span class="p">)</span>
+        <span class="k">if</span> <span class="s">&#39;xylim&#39;</span> <span class="ow">in</span> <span class="nb">dir</span><span class="p">(</span><span class="n">G2frame</span><span class="p">):</span>
+            <span class="n">NewPlot</span> <span class="o">=</span> <span class="bp">False</span>
+        <span class="k">else</span><span class="p">:</span>
+
+            <span class="n">NewPlot</span> <span class="o">=</span> <span class="bp">True</span>
+        <span class="n">G2plt</span><span class="o">.</span><span class="n">PlotPatterns</span><span class="p">(</span><span class="n">G2frame</span><span class="p">,</span><span class="n">plotType</span><span class="o">=</span><span class="n">kind</span><span class="p">,</span><span class="n">newPlot</span><span class="o">=</span><span class="n">NewPlot</span><span class="p">)</span>
     <span class="k">elif</span> <span class="n">kind</span> <span class="o">==</span> <span class="s">&#39;HKLF&#39;</span><span class="p">:</span>
         <span class="n">Name</span> <span class="o">=</span> <span class="n">G2frame</span><span class="o">.</span><span class="n">PatternTree</span><span class="o">.</span><span class="n">GetItemText</span><span class="p">(</span><span class="n">item</span><span class="p">)</span>