Changeset 1709 for sphinxdocs/build/html/_modules/GSASIIindex.html

Timestamp:

Mar 14, 2015 5:35:03 PM (8 years ago)

Author:

toby

Message:

change sphinx docs links; rebuild & fixing minor formatting

File:

• sphinxdocs/build/html/_modules/GSASIIindex.html (modified) (24 diffs)

sphinxdocs/build/html/_modules/GSASIIindex.html

@@ -53 +53 @@
 <span class="c">#   includes cell refinement from peak positions (not zero as yet)</span>
 <span class="c">########### SVN repository information ###################</span>
-<span class="c"># $Date: 2014-07-30 10:29:52 -0500 (Wed, 30 Jul 2014) $</span>
+<span class="c"># $Date: 2015-02-06 15:09:50 -0600 (Fri, 06 Feb 2015) $</span>
 <span class="c"># $Author: vondreele $</span>
-<span class="c"># $Revision: 1445 $</span>
-<span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIindex.py $</span>
-<span class="c"># $Id: GSASIIindex.py 1445 2014-07-30 15:29:52Z vondreele $</span>
+<span class="c"># $Revision: 1637 $</span>
+<span class="c"># $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIindex.py $</span>
+<span class="c"># $Id: GSASIIindex.py 1637 2015-02-06 21:09:50Z vondreele $</span>
 <span class="c">########### SVN repository information ###################</span>
 <span class="sd">&#39;&#39;&#39;</span>
@@ -76 +76 @@
 <span class="kn">import</span> <span class="nn">numpy.linalg</span> <span class="kn">as</span> <span class="nn">nl</span>
 <span class="kn">import</span> <span class="nn">GSASIIpath</span>
-<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1445 $&quot;</span><span class="p">)</span>
+<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1637 $&quot;</span><span class="p">)</span>
 <span class="kn">import</span> <span class="nn">GSASIIlattice</span> <span class="kn">as</span> <span class="nn">G2lat</span>
+<span class="kn">import</span> <span class="nn">GSASIIpwd</span> <span class="kn">as</span> <span class="nn">G2pwd</span>
+<span class="kn">import</span> <span class="nn">GSASIIspc</span> <span class="kn">as</span> <span class="nn">G2spc</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">scipy.optimize</span> <span class="kn">as</span> <span class="nn">so</span>
 
@@ -96 +99 @@
 <span class="n">npatand</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">x</span><span class="p">:</span> <span class="mf">180.</span><span class="o">*</span><span class="n">np</span><span class="o">.</span><span class="n">arctan</span><span class="p">(</span><span class="n">x</span><span class="p">)</span><span class="o">/</span><span class="n">np</span><span class="o">.</span><span class="n">pi</span>
 <span class="n">npatan2d</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">y</span><span class="p">,</span><span class="n">x</span><span class="p">:</span> <span class="mf">180.</span><span class="o">*</span><span class="n">np</span><span class="o">.</span><span class="n">arctan2</span><span class="p">(</span><span class="n">y</span><span class="p">,</span><span class="n">x</span><span class="p">)</span><span class="o">/</span><span class="n">np</span><span class="o">.</span><span class="n">pi</span>
+<span class="n">rpd</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">pi</span><span class="o">/</span><span class="mf">180.</span>
     
 <div class="viewcode-block" id="scaleAbyV"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.scaleAbyV">[docs]</a><span class="k">def</span> <span class="nf">scaleAbyV</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">V</span><span class="p">):</span>
@@ -219 +223 @@
     <span class="k">return</span> <span class="p">[</span><span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">alp</span><span class="p">,</span><span class="n">bet</span><span class="p">,</span><span class="n">gam</span><span class="p">]</span>
     </div>
-<div class="viewcode-block" id="calc_M20"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.calc_M20">[docs]</a><span class="k">def</span> <span class="nf">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">):</span>
+<div class="viewcode-block" id="calc_M20"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.calc_M20">[docs]</a><span class="k">def</span> <span class="nf">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">,</span><span class="n">ifX20</span><span class="o">=</span><span class="bp">True</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
     <span class="n">diff</span> <span class="o">=</span> <span class="mi">0</span>
@@ -238 +242 @@
     <span class="k">for</span> <span class="n">N20</span><span class="p">,</span><span class="n">hkl</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">HKL</span><span class="p">):</span>
         <span class="k">if</span> <span class="n">hkl</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">&lt;</span> <span class="n">d20</span><span class="p">:</span>
+            <span class="k">break</span>                
+    <span class="n">eta</span> <span class="o">=</span> <span class="n">diff</span><span class="o">/</span><span class="n">Nobs20</span>
+    <span class="n">Q20</span> <span class="o">=</span> <span class="mf">1.0</span><span class="o">/</span><span class="n">d20</span><span class="o">**</span><span class="mi">2</span>
+    <span class="k">if</span> <span class="n">diff</span><span class="p">:</span>
+        <span class="n">M20</span> <span class="o">=</span> <span class="n">Q20</span><span class="o">/</span><span class="p">(</span><span class="mf">2.0</span><span class="o">*</span><span class="n">diff</span><span class="p">)</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="n">M20</span> <span class="o">=</span> <span class="mi">0</span>
+    <span class="k">if</span> <span class="n">ifX20</span><span class="p">:</span>
+        <span class="n">M20</span> <span class="o">/=</span> <span class="p">(</span><span class="mf">1.</span><span class="o">+</span><span class="n">X20</span><span class="p">)</span>
+    <span class="k">return</span> <span class="n">M20</span><span class="p">,</span><span class="n">X20</span>
+    </div>
+<div class="viewcode-block" id="calc_M20SS"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.calc_M20SS">[docs]</a><span class="k">def</span> <span class="nf">calc_M20SS</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">):</span>
+    <span class="s">&#39;needs a doc string&#39;</span>
+    <span class="n">diff</span> <span class="o">=</span> <span class="mi">0</span>
+    <span class="n">X20</span> <span class="o">=</span> <span class="mi">0</span>
+    <span class="k">for</span> <span class="n">Nobs20</span><span class="p">,</span><span class="n">peak</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">peaks</span><span class="p">):</span>
+        <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="mi">3</span><span class="p">]:</span>
+            <span class="n">Qobs</span> <span class="o">=</span> <span class="mf">1.0</span><span class="o">/</span><span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span><span class="o">**</span><span class="mi">2</span>
+            <span class="n">Qcalc</span> <span class="o">=</span> <span class="mf">1.0</span><span class="o">/</span><span class="n">peak</span><span class="p">[</span><span class="mi">9</span><span class="p">]</span><span class="o">**</span><span class="mi">2</span>
+            <span class="n">diff</span> <span class="o">+=</span> <span class="nb">abs</span><span class="p">(</span><span class="n">Qobs</span><span class="o">-</span><span class="n">Qcalc</span><span class="p">)</span>
+        <span class="k">elif</span> <span class="n">peak</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span>
+            <span class="n">X20</span> <span class="o">+=</span> <span class="mi">1</span>
+        <span class="k">if</span> <span class="n">Nobs20</span> <span class="o">==</span> <span class="mi">19</span><span class="p">:</span> 
+            <span class="n">d20</span> <span class="o">=</span> <span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span>
+            <span class="k">break</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="n">d20</span> <span class="o">=</span> <span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span>
+        <span class="n">Nobs20</span> <span class="o">=</span> <span class="nb">len</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span>
+    <span class="k">for</span> <span class="n">N20</span><span class="p">,</span><span class="n">hkl</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">HKL</span><span class="p">):</span>
+        <span class="k">if</span> <span class="n">hkl</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span> <span class="o">&lt;</span> <span class="n">d20</span><span class="p">:</span>
             <span class="k">break</span>                
     <span class="n">eta</span> <span class="o">=</span> <span class="n">diff</span><span class="o">/</span><span class="n">Nobs20</span>
@@ -263 +297 @@
     <span class="k">return</span> <span class="n">X</span>
                 </div>
-<span class="k">def</span> <span class="nf">sortVolume</span><span class="p">(</span><span class="n">cells</span><span class="p">):</span>
+<span class="k">def</span> <span class="nf">sortCells</span><span class="p">(</span><span class="n">cells</span><span class="p">,</span><span class="n">col</span><span class="p">):</span>
     <span class="c">#cells is M20,X20,Bravais,a,b,c,alp,bet,gam,volume</span>
-    <span class="c">#sort smallest volume 1st</span>
+    <span class="c">#sort smallest a,b,c,alpha,beta,gamma or volume 1st</span>
     <span class="n">T</span> <span class="o">=</span> <span class="p">[]</span>
     <span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">M</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">cells</span><span class="p">):</span>
-        <span class="n">T</span><span class="o">.</span><span class="n">append</span><span class="p">((</span><span class="n">M</span><span class="p">[</span><span class="mi">9</span><span class="p">],</span><span class="n">i</span><span class="p">))</span>
+        <span class="n">T</span><span class="o">.</span><span class="n">append</span><span class="p">((</span><span class="n">M</span><span class="p">[</span><span class="n">col</span><span class="p">],</span><span class="n">i</span><span class="p">))</span>
     <span class="n">D</span> <span class="o">=</span> <span class="nb">dict</span><span class="p">(</span><span class="nb">zip</span><span class="p">(</span><span class="n">T</span><span class="p">,</span><span class="n">cells</span><span class="p">))</span>
     <span class="n">T</span><span class="o">.</span><span class="n">sort</span><span class="p">()</span>
@@ -275 +309 @@
         <span class="n">X</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">D</span><span class="p">[</span><span class="n">key</span><span class="p">])</span>
     <span class="k">return</span> <span class="n">X</span>
+    
+<span class="k">def</span> <span class="nf">findMV</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">controls</span><span class="p">,</span><span class="n">ssopt</span><span class="p">,</span><span class="n">Inst</span><span class="p">,</span><span class="n">dlg</span><span class="p">):</span>
+        
+    <span class="k">def</span> <span class="nf">Val2Vec</span><span class="p">(</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">values</span><span class="p">):</span>
+        <span class="n">Vec</span> <span class="o">=</span> <span class="p">[]</span>
+        <span class="n">i</span> <span class="o">=</span> <span class="mi">0</span>
+        <span class="k">for</span> <span class="n">j</span><span class="p">,</span><span class="n">r</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">Vref</span><span class="p">):</span>
+            <span class="k">if</span> <span class="n">r</span><span class="p">:</span>
+                <span class="k">if</span> <span class="n">values</span><span class="o">.</span><span class="n">size</span> <span class="o">&gt;</span> <span class="mi">1</span><span class="p">:</span>
+                    <span class="n">Vec</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="nb">max</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="nb">min</span><span class="p">(</span><span class="mf">1.0</span><span class="p">,</span><span class="n">values</span><span class="p">[</span><span class="n">i</span><span class="p">])))</span>
+                <span class="k">else</span><span class="p">:</span>
+                    <span class="n">Vec</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="nb">max</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="nb">min</span><span class="p">(</span><span class="mf">1.0</span><span class="p">,</span><span class="n">values</span><span class="p">)))</span>                    
+                <span class="n">i</span> <span class="o">+=</span> <span class="mi">1</span>
+            <span class="k">else</span><span class="p">:</span>
+                <span class="n">Vec</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">vec</span><span class="p">[</span><span class="n">j</span><span class="p">])</span>
+        <span class="k">return</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="n">Vec</span><span class="p">)</span>  
+     
+    <span class="k">def</span> <span class="nf">ZSSfunc</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">dmin</span><span class="p">,</span><span class="n">Inst</span><span class="p">,</span><span class="n">SGData</span><span class="p">,</span><span class="n">SSGData</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">maxH</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">dlg</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
+        <span class="n">Vec</span> <span class="o">=</span> <span class="n">Val2Vec</span><span class="p">(</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">values</span><span class="p">)</span>
+        <span class="n">HKL</span> <span class="o">=</span>  <span class="n">G2pwd</span><span class="o">.</span><span class="n">getHKLMpeak</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">Inst</span><span class="p">,</span><span class="n">SGData</span><span class="p">,</span><span class="n">SSGData</span><span class="p">,</span><span class="n">Vec</span><span class="p">,</span><span class="n">maxH</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
+        <span class="n">Peaks</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="n">IndexSSPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)[</span><span class="mi">1</span><span class="p">])</span><span class="o">.</span><span class="n">T</span>
+        <span class="n">Qo</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">Peaks</span><span class="p">[</span><span class="o">-</span><span class="mi">2</span><span class="p">]</span><span class="o">**</span><span class="mi">2</span>
+        <span class="n">Qc</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqZSS</span><span class="p">(</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">8</span><span class="p">],</span><span class="n">A</span><span class="p">,</span><span class="n">Vec</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">)</span>
+        <span class="n">chi</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">((</span><span class="n">Qo</span><span class="o">-</span><span class="n">Qc</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span>
+        <span class="k">if</span> <span class="n">dlg</span><span class="p">:</span>
+            <span class="n">dlg</span><span class="o">.</span><span class="n">Pulse</span><span class="p">()</span>    
+        <span class="k">return</span> <span class="n">chi</span>
+
+    <span class="k">if</span> <span class="s">&#39;C&#39;</span> <span class="ow">in</span> <span class="n">Inst</span><span class="p">[</span><span class="s">&#39;Type&#39;</span><span class="p">][</span><span class="mi">0</span><span class="p">]:</span>
+        <span class="n">wave</span> <span class="o">=</span> <span class="n">G2mth</span><span class="o">.</span><span class="n">getWave</span><span class="p">(</span><span class="n">Inst</span><span class="p">)</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="n">difC</span> <span class="o">=</span> <span class="n">Inst</span><span class="p">[</span><span class="s">&#39;difC&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">SGData</span> <span class="o">=</span> <span class="n">G2spc</span><span class="o">.</span><span class="n">SpcGroup</span><span class="p">(</span><span class="n">controls</span><span class="p">[</span><span class="mi">13</span><span class="p">])[</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">SSGData</span> <span class="o">=</span> <span class="n">G2spc</span><span class="o">.</span><span class="n">SSpcGroup</span><span class="p">(</span><span class="n">SGData</span><span class="p">,</span><span class="n">ssopt</span><span class="p">[</span><span class="s">&#39;ssSymb&#39;</span><span class="p">])[</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">A</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">cell2A</span><span class="p">(</span><span class="n">controls</span><span class="p">[</span><span class="mi">6</span><span class="p">:</span><span class="mi">12</span><span class="p">])</span>
+    <span class="n">Z</span> <span class="o">=</span> <span class="n">controls</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">Vref</span> <span class="o">=</span> <span class="p">[</span><span class="bp">True</span> <span class="k">if</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">ssopt</span><span class="p">[</span><span class="s">&#39;ssSymb&#39;</span><span class="p">]</span> <span class="k">else</span> <span class="bp">False</span> <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="p">[</span><span class="s">&#39;a&#39;</span><span class="p">,</span><span class="s">&#39;b&#39;</span><span class="p">,</span><span class="s">&#39;g&#39;</span><span class="p">]]</span>
+    <span class="n">values</span> <span class="o">=</span> <span class="p">[]</span>
+    <span class="n">ranges</span> <span class="o">=</span> <span class="p">[]</span>    
+    <span class="k">for</span> <span class="n">v</span><span class="p">,</span><span class="n">r</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span><span class="n">ssopt</span><span class="p">[</span><span class="s">&#39;ModVec&#39;</span><span class="p">],</span><span class="n">Vref</span><span class="p">):</span>
+        <span class="k">if</span> <span class="n">r</span><span class="p">:</span>
+            <span class="n">ranges</span> <span class="o">+=</span> <span class="p">[</span><span class="nb">slice</span><span class="p">(</span><span class="o">.</span><span class="mo">02</span><span class="p">,</span><span class="o">.</span><span class="mi">98</span><span class="p">,</span><span class="o">.</span><span class="mo">05</span><span class="p">),]</span>
+            <span class="n">values</span> <span class="o">+=</span> <span class="p">[</span><span class="n">v</span><span class="p">,]</span>
+    <span class="n">dmin</span> <span class="o">=</span> <span class="n">getDmin</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span><span class="o">-</span><span class="mf">0.005</span>
+    <span class="n">Peaks</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">copy</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span><span class="p">)</span>    
+    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">brute</span><span class="p">(</span><span class="n">ZSSfunc</span><span class="p">,</span><span class="n">ranges</span><span class="p">,</span><span class="n">finish</span><span class="o">=</span><span class="n">so</span><span class="o">.</span><span class="n">fmin_cg</span><span class="p">,</span>
+        <span class="n">args</span><span class="o">=</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">dmin</span><span class="p">,</span><span class="n">Inst</span><span class="p">,</span><span class="n">SGData</span><span class="p">,</span><span class="n">SSGData</span><span class="p">,</span><span class="n">ssopt</span><span class="p">[</span><span class="s">&#39;ModVec&#39;</span><span class="p">],</span><span class="n">Vref</span><span class="p">,</span><span class="n">ssopt</span><span class="p">[</span><span class="s">&#39;maxH&#39;</span><span class="p">],</span><span class="n">A</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">dlg</span><span class="p">))</span>
+    <span class="k">return</span> <span class="n">Val2Vec</span><span class="p">(</span><span class="n">ssopt</span><span class="p">[</span><span class="s">&#39;ModVec&#39;</span><span class="p">],</span><span class="n">Vref</span><span class="p">,</span><span class="n">result</span><span class="p">)</span>
                 
 <div class="viewcode-block" id="IndexPeaks"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.IndexPeaks">[docs]</a><span class="k">def</span> <span class="nf">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">):</span>
@@ -280 +362 @@
     <span class="kn">import</span> <span class="nn">bisect</span>
     <span class="n">N</span> <span class="o">=</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span>
-    <span class="k">if</span> <span class="n">N</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span> <span class="k">return</span> <span class="bp">False</span>
+    <span class="k">if</span> <span class="n">N</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span> <span class="k">return</span> <span class="bp">False</span><span class="p">,</span><span class="n">peaks</span>
     <span class="n">hklds</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">3</span><span class="p">])</span><span class="o">+</span><span class="p">[</span><span class="mf">1000.0</span><span class="p">,</span><span class="mf">0.0</span><span class="p">,]</span>
     <span class="n">hklds</span><span class="o">.</span><span class="n">sort</span><span class="p">()</span>                                        <span class="c"># ascending sort - upper bound at end</span>
@@ -286 +368 @@
     <span class="k">for</span> <span class="n">ipk</span><span class="p">,</span><span class="n">peak</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">peaks</span><span class="p">):</span>
         <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span>
+            <span class="n">peak</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">]</span> <span class="o">=</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="c">#clear old indexing</span>
+            <span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span> <span class="o">=</span> <span class="mf">0.</span>
             <span class="n">i</span> <span class="o">=</span> <span class="n">bisect</span><span class="o">.</span><span class="n">bisect_right</span><span class="p">(</span><span class="n">hklds</span><span class="p">,</span><span class="n">peak</span><span class="p">[</span><span class="mi">7</span><span class="p">])</span>          <span class="c"># find peak position in hkl list</span>
-            <span class="n">dm</span> <span class="o">=</span> <span class="n">peak</span><span class="p">[</span><span class="mi">7</span><span class="p">]</span><span class="o">-</span><span class="n">hklds</span><span class="p">[</span><span class="n">i</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>                         <span class="c"># peak to neighbor hkls in list</span>
-            <span class="n">dp</span> <span class="o">=</span> <span class="n">hklds</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">-</span><span class="n">peak</span><span class="p">[</span><span class="mi">7</span><span class="p">]</span>
+            <span class="n">dm</span> <span class="o">=</span> <span class="n">peak</span><span class="p">[</span><span class="o">-</span><span class="mi">2</span><span class="p">]</span><span class="o">-</span><span class="n">hklds</span><span class="p">[</span><span class="n">i</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>                         <span class="c"># peak to neighbor hkls in list</span>
+            <span class="n">dp</span> <span class="o">=</span> <span class="n">hklds</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">-</span><span class="n">peak</span><span class="p">[</span><span class="o">-</span><span class="mi">2</span><span class="p">]</span>
             <span class="n">pos</span> <span class="o">=</span> <span class="n">N</span><span class="o">-</span><span class="n">i</span>                                       <span class="c"># reverse the order</span>
             <span class="k">if</span> <span class="n">dp</span> <span class="o">&gt;</span> <span class="n">dm</span><span class="p">:</span> <span class="n">pos</span> <span class="o">+=</span> <span class="mi">1</span>                            <span class="c"># closer to upper than lower</span>
@@ -295 +379 @@
                 <span class="k">break</span>
             <span class="n">hkl</span> <span class="o">=</span> <span class="n">HKL</span><span class="p">[</span><span class="n">pos</span><span class="p">]</span>                                 <span class="c"># put in hkl</span>
-            <span class="k">if</span> <span class="n">hkl</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span> <span class="o">&gt;=</span> <span class="mi">0</span><span class="p">:</span>                                 <span class="c"># peak already assigned - test if this one better</span>
-                <span class="n">opeak</span> <span class="o">=</span> <span class="n">peaks</span><span class="p">[</span><span class="n">hkl</span><span class="p">[</span><span class="mi">4</span><span class="p">]]</span>
-                <span class="n">dold</span> <span class="o">=</span> <span class="nb">abs</span><span class="p">(</span><span class="n">opeak</span><span class="p">[</span><span class="mi">7</span><span class="p">]</span><span class="o">-</span><span class="n">hkl</span><span class="p">[</span><span class="mi">3</span><span class="p">])</span>
+            <span class="k">if</span> <span class="n">hkl</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> <span class="o">&gt;=</span> <span class="mi">0</span><span class="p">:</span>                                 <span class="c"># peak already assigned - test if this one better</span>
+                <span class="n">opeak</span> <span class="o">=</span> <span class="n">peaks</span><span class="p">[</span><span class="n">hkl</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]]</span>
+                <span class="n">dold</span> <span class="o">=</span> <span class="nb">abs</span><span class="p">(</span><span class="n">opeak</span><span class="p">[</span><span class="o">-</span><span class="mi">2</span><span class="p">]</span><span class="o">-</span><span class="n">hkl</span><span class="p">[</span><span class="mi">3</span><span class="p">])</span>
                 <span class="n">dnew</span> <span class="o">=</span> <span class="nb">min</span><span class="p">(</span><span class="n">dm</span><span class="p">,</span><span class="n">dp</span><span class="p">)</span>
                 <span class="k">if</span> <span class="n">dold</span> <span class="o">&gt;</span> <span class="n">dnew</span><span class="p">:</span>                             <span class="c"># new better - zero out old</span>
@@ -304 +388 @@
                 <span class="k">else</span><span class="p">:</span>                                       <span class="c"># old better - do nothing</span>
                     <span class="k">continue</span>                
-            <span class="n">hkl</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span> <span class="o">=</span> <span class="n">ipk</span>
+            <span class="n">hkl</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">ipk</span>
             <span class="n">peak</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">]</span> <span class="o">=</span> <span class="n">hkl</span><span class="p">[:</span><span class="mi">3</span><span class="p">]</span>
             <span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span> <span class="o">=</span> <span class="n">hkl</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span>                                <span class="c"># fill in d-calc</span>
@@ -310 +394 @@
         <span class="n">peak</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">=</span> <span class="bp">False</span>
         <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span>
-            <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span> <span class="o">&gt;</span> <span class="mf">0.</span><span class="p">:</span>
+            <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> <span class="o">&gt;</span> <span class="mf">0.</span><span class="p">:</span>
                 <span class="k">for</span> <span class="n">j</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">3</span><span class="p">):</span>
                     <span class="k">if</span> <span class="nb">abs</span><span class="p">(</span><span class="n">peak</span><span class="p">[</span><span class="n">j</span><span class="o">+</span><span class="mi">4</span><span class="p">])</span> <span class="o">&gt;</span> <span class="n">hklmax</span><span class="p">[</span><span class="n">j</span><span class="p">]:</span> <span class="n">hklmax</span><span class="p">[</span><span class="n">j</span><span class="p">]</span> <span class="o">=</span> <span class="nb">abs</span><span class="p">(</span><span class="n">peak</span><span class="p">[</span><span class="n">j</span><span class="o">+</span><span class="mi">4</span><span class="p">])</span>
                 <span class="n">peak</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">=</span> <span class="bp">True</span>
     <span class="k">if</span> <span class="n">hklmax</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">hklmax</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">hklmax</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span> <span class="o">&gt;</span> <span class="mi">0</span><span class="p">:</span>
-        <span class="k">return</span> <span class="bp">True</span>
-    <span class="k">else</span><span class="p">:</span>
-        <span class="k">return</span> <span class="bp">False</span>
+        <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">peaks</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="k">return</span> <span class="bp">False</span><span class="p">,</span><span class="n">peaks</span>  <span class="c">#nothing indexed!</span>
+        </div>
+<div class="viewcode-block" id="IndexSSPeaks"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.IndexSSPeaks">[docs]</a><span class="k">def</span> <span class="nf">IndexSSPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">):</span>
+    <span class="s">&#39;needs a doc string&#39;</span>
+    <span class="kn">import</span> <span class="nn">bisect</span>
+    <span class="n">N</span> <span class="o">=</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span>
+    <span class="n">Peaks</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">copy</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span>
+    <span class="k">if</span> <span class="n">N</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span> <span class="k">return</span> <span class="bp">False</span><span class="p">,</span><span class="n">Peaks</span>
+    <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span> <span class="o">==</span> <span class="mi">9</span><span class="p">:</span>      <span class="c">#add m column if missing</span>
+        <span class="n">Peaks</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span><span class="n">Peaks</span><span class="p">,</span><span class="mi">7</span><span class="p">,</span><span class="n">np</span><span class="o">.</span><span class="n">zeros_like</span><span class="p">(</span><span class="n">Peaks</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="n">axis</span><span class="o">=</span><span class="mi">1</span><span class="p">)</span>
+<span class="c">#        for peak in Peaks:</span>
+<span class="c">#            peak.insert(7,0)</span>
+    <span class="n">hklds</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span><span class="o">.</span><span class="n">T</span><span class="p">[</span><span class="mi">4</span><span class="p">])</span><span class="o">+</span><span class="p">[</span><span class="mf">1000.0</span><span class="p">,</span><span class="mf">0.0</span><span class="p">,]</span>
+    <span class="n">hklds</span><span class="o">.</span><span class="n">sort</span><span class="p">()</span>                                        <span class="c"># ascending sort - upper bound at end</span>
+    <span class="n">hklmax</span> <span class="o">=</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="mi">0</span><span class="p">]</span>
+    <span class="k">for</span> <span class="n">ipk</span><span class="p">,</span><span class="n">peak</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">Peaks</span><span class="p">):</span>
+        <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span> <span class="c">#Use</span>
+            <span class="n">peak</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">8</span><span class="p">]</span> <span class="o">=</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="mi">0</span><span class="p">]</span>                           <span class="c">#clear old indexing</span>
+            <span class="n">peak</span><span class="p">[</span><span class="mi">9</span><span class="p">]</span> <span class="o">=</span> <span class="mf">0.</span>
+            <span class="n">i</span> <span class="o">=</span> <span class="n">bisect</span><span class="o">.</span><span class="n">bisect_right</span><span class="p">(</span><span class="n">hklds</span><span class="p">,</span><span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">])</span>          <span class="c"># find peak position in hkl list</span>
+            <span class="n">dm</span> <span class="o">=</span> <span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span><span class="o">-</span><span class="n">hklds</span><span class="p">[</span><span class="n">i</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>                         <span class="c"># peak to neighbor hkls in list</span>
+            <span class="n">dp</span> <span class="o">=</span> <span class="n">hklds</span><span class="p">[</span><span class="n">i</span><span class="p">]</span><span class="o">-</span><span class="n">peak</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span>
+            <span class="n">pos</span> <span class="o">=</span> <span class="n">N</span><span class="o">-</span><span class="n">i</span>                                       <span class="c"># reverse the order</span>
+            <span class="k">if</span> <span class="n">dp</span> <span class="o">&gt;</span> <span class="n">dm</span><span class="p">:</span> <span class="n">pos</span> <span class="o">+=</span> <span class="mi">1</span>                            <span class="c"># closer to upper than lower</span>
+            <span class="k">if</span> <span class="n">pos</span> <span class="o">&gt;=</span> <span class="n">N</span><span class="p">:</span>
+                <span class="k">print</span> <span class="n">pos</span><span class="p">,</span><span class="n">N</span>
+                <span class="k">break</span>
+            <span class="n">hkl</span> <span class="o">=</span> <span class="n">HKL</span><span class="p">[</span><span class="n">pos</span><span class="p">]</span>                                 <span class="c"># put in hkl</span>
+            <span class="k">if</span> <span class="n">hkl</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> <span class="o">&gt;=</span> <span class="mi">0</span><span class="p">:</span>                                 <span class="c"># peak already assigned - test if this one better</span>
+                <span class="n">opeak</span> <span class="o">=</span> <span class="n">Peaks</span><span class="p">[</span><span class="n">hkl</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]]</span>
+                <span class="n">dold</span> <span class="o">=</span> <span class="nb">abs</span><span class="p">(</span><span class="n">opeak</span><span class="p">[</span><span class="o">-</span><span class="mi">2</span><span class="p">]</span><span class="o">-</span><span class="n">hkl</span><span class="p">[</span><span class="mi">4</span><span class="p">])</span>
+                <span class="n">dnew</span> <span class="o">=</span> <span class="nb">min</span><span class="p">(</span><span class="n">dm</span><span class="p">,</span><span class="n">dp</span><span class="p">)</span>
+                <span class="k">if</span> <span class="n">dold</span> <span class="o">&gt;</span> <span class="n">dnew</span><span class="p">:</span>                             <span class="c"># new better - zero out old</span>
+                    <span class="n">opeak</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">8</span><span class="p">]</span> <span class="o">=</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="mi">0</span><span class="p">]</span>
+                    <span class="n">opeak</span><span class="p">[</span><span class="mi">9</span><span class="p">]</span> <span class="o">=</span> <span class="mf">0.</span>
+                <span class="k">else</span><span class="p">:</span>                                       <span class="c"># old better - do nothing</span>
+                    <span class="k">continue</span>
+            <span class="n">hkl</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">ipk</span>
+            <span class="n">peak</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">8</span><span class="p">]</span> <span class="o">=</span> <span class="n">hkl</span><span class="p">[:</span><span class="mi">4</span><span class="p">]</span>
+            <span class="n">peak</span><span class="p">[</span><span class="mi">9</span><span class="p">]</span> <span class="o">=</span> <span class="n">hkl</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span>                                <span class="c"># fill in d-calc</span>
+    <span class="k">for</span> <span class="n">peak</span> <span class="ow">in</span> <span class="n">Peaks</span><span class="p">:</span>
+        <span class="n">peak</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">=</span> <span class="bp">False</span>
+        <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span>
+            <span class="k">if</span> <span class="n">peak</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span> <span class="o">&gt;</span> <span class="mf">0.</span><span class="p">:</span>
+                <span class="k">for</span> <span class="n">j</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">4</span><span class="p">):</span>
+                    <span class="k">if</span> <span class="nb">abs</span><span class="p">(</span><span class="n">peak</span><span class="p">[</span><span class="n">j</span><span class="o">+</span><span class="mi">4</span><span class="p">])</span> <span class="o">&gt;</span> <span class="n">hklmax</span><span class="p">[</span><span class="n">j</span><span class="p">]:</span> <span class="n">hklmax</span><span class="p">[</span><span class="n">j</span><span class="p">]</span> <span class="o">=</span> <span class="nb">abs</span><span class="p">(</span><span class="n">peak</span><span class="p">[</span><span class="n">j</span><span class="o">+</span><span class="mi">4</span><span class="p">])</span>
+                <span class="n">peak</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">=</span> <span class="bp">True</span>
+    <span class="k">if</span> <span class="n">hklmax</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">hklmax</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">hklmax</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">hklmax</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span> <span class="o">&gt;</span> <span class="mi">0</span><span class="p">:</span>
+        <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">Peaks</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="k">return</span> <span class="bp">False</span><span class="p">,</span><span class="n">Peaks</span>  <span class="c">#nothing indexed!</span>
         </div>
 <div class="viewcode-block" id="Values2A"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.Values2A">[docs]</a><span class="k">def</span> <span class="nf">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">values</span><span class="p">):</span>
@@ -332 +466 @@
         <span class="k">return</span> <span class="p">[</span><span class="n">values</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">values</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">values</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="mi">0</span><span class="p">,</span><span class="n">values</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="k">else</span><span class="p">:</span>
-        <span class="k">return</span> <span class="nb">list</span><span class="p">(</span><span class="n">values</span><span class="p">)</span>
+        <span class="k">return</span> <span class="nb">list</span><span class="p">(</span><span class="n">values</span><span class="p">[:</span><span class="mi">6</span><span class="p">])</span>
         </div>
 <div class="viewcode-block" id="A2values"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.A2values">[docs]</a><span class="k">def</span> <span class="nf">A2values</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">):</span>
@@ -346 +480 @@
     <span class="k">else</span><span class="p">:</span>
         <span class="k">return</span> <span class="n">A</span>
-</div>
+        </div>
+<span class="k">def</span> <span class="nf">Values2Vec</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">val</span><span class="p">):</span>
+    <span class="k">if</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">4</span><span class="p">,</span><span class="mi">5</span><span class="p">,</span><span class="mi">6</span><span class="p">]:</span>
+        <span class="n">Nskip</span> <span class="o">=</span> <span class="mi">2</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">7</span><span class="p">,</span><span class="mi">8</span><span class="p">,</span><span class="mi">9</span><span class="p">,</span><span class="mi">10</span><span class="p">]:</span>
+        <span class="n">Nskip</span> <span class="o">=</span> <span class="mi">3</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">11</span><span class="p">,</span><span class="mi">12</span><span class="p">]:</span>
+        <span class="n">Nskip</span> <span class="o">=</span> <span class="mi">4</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="n">Nskip</span> <span class="o">=</span> <span class="mi">6</span>
+    <span class="n">Vec</span> <span class="o">=</span> <span class="p">[]</span>
+    <span class="n">i</span> <span class="o">=</span> <span class="mi">0</span>
+    <span class="k">for</span> <span class="n">j</span><span class="p">,</span><span class="n">r</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">Vref</span><span class="p">):</span>
+        <span class="k">if</span> <span class="n">r</span><span class="p">:</span>
+            <span class="n">Vec</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">val</span><span class="p">[</span><span class="n">i</span><span class="o">+</span><span class="n">Nskip</span><span class="p">])</span>
+            <span class="n">i</span> <span class="o">+=</span> <span class="mi">1</span>
+        <span class="k">else</span><span class="p">:</span>
+            <span class="n">Vec</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">vec</span><span class="p">[</span><span class="n">j</span><span class="p">])</span>
+    <span class="k">return</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="n">Vec</span><span class="p">)</span>  
+
 <div class="viewcode-block" id="FitHKL"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.FitHKL">[docs]</a><span class="k">def</span> <span class="nf">FitHKL</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Pwr</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
@@ -355 +508 @@
         <span class="n">Qc</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsq</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
         <span class="k">return</span> <span class="p">(</span><span class="n">Qo</span><span class="o">-</span><span class="n">Qc</span><span class="p">)</span><span class="o">*</span><span class="n">d</span><span class="o">**</span><span class="n">Pwr</span>
+        
+    <span class="k">def</span> <span class="nf">dervFit</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">Pwr</span><span class="p">):</span>
+        <span class="k">if</span> <span class="n">ibrav</span> <span class="ow">in</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">2</span><span class="p">]:</span>
+            <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],]</span>
+        <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">4</span><span class="p">,]:</span>
+            <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+        <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">5</span><span class="p">,</span><span class="mi">6</span><span class="p">]:</span>
+            <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+        <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">7</span><span class="p">,</span><span class="mi">8</span><span class="p">,</span><span class="mi">9</span><span class="p">,</span><span class="mi">10</span><span class="p">]:</span>
+            <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+        <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">11</span><span class="p">,</span><span class="mi">12</span><span class="p">]:</span>
+            <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+        <span class="k">else</span><span class="p">:</span>
+            <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+        <span class="n">derv</span> <span class="o">=</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="n">derv</span><span class="p">)</span>
+        <span class="k">return</span> <span class="p">(</span><span class="n">derv</span><span class="o">*</span><span class="n">d</span><span class="o">**</span><span class="n">Pwr</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
     
     <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
-    
     <span class="n">values</span> <span class="o">=</span> <span class="n">A2values</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
-    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">leastsq</span><span class="p">(</span><span class="n">errFit</span><span class="p">,</span><span class="n">values</span><span class="p">,</span><span class="n">full_output</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">ftol</span><span class="o">=</span><span class="mf">0.0001</span><span class="p">,</span>
+    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">leastsq</span><span class="p">(</span><span class="n">errFit</span><span class="p">,</span><span class="n">values</span><span class="p">,</span><span class="n">Dfun</span><span class="o">=</span><span class="n">dervFit</span><span class="p">,</span><span class="n">full_output</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">ftol</span><span class="o">=</span><span class="mf">0.000001</span><span class="p">,</span>
         <span class="n">args</span><span class="o">=</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Pwr</span><span class="p">))</span>
     <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span>
     <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">errFit</span><span class="p">(</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Pwr</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">),</span><span class="n">A</span><span class="p">,</span><span class="n">result</span>
            </div>
-<div class="viewcode-block" id="FitHKLZ"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.FitHKLZ">[docs]</a><span class="k">def</span> <span class="nf">FitHKLZ</span><span class="p">(</span><span class="n">wave</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">):</span>
-    <span class="s">&#39;needs a doc string&#39;</span>
-    
-    <span class="k">def</span> <span class="nf">errFit</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">):</span>
-        <span class="n">Zero</span> <span class="o">=</span> <span class="n">Z</span>
-        <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>    
-            <span class="n">Zero</span> <span class="o">=</span> <span class="n">values</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
-        <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">values</span><span class="p">[:</span><span class="mi">6</span><span class="p">])</span>
-        <span class="n">Qo</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">d</span><span class="o">**</span><span class="mi">2</span>
-        <span class="n">Qc</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqZ</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">)</span>
-        <span class="k">return</span> <span class="p">(</span><span class="n">Qo</span><span class="o">-</span><span class="n">Qc</span><span class="p">)</span><span class="o">*</span><span class="n">d</span><span class="o">**</span><span class="n">Pwr</span>
-    
-    <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
-    
+<span class="k">def</span> <span class="nf">errFitZ</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="n">Zero</span> <span class="o">=</span> <span class="n">Z</span>
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>    
+        <span class="n">Zero</span> <span class="o">=</span> <span class="n">values</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">values</span><span class="p">)</span>
+    <span class="n">Qo</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">d</span><span class="o">**</span><span class="mi">2</span>
+    <span class="n">Qc</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqZ</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">)</span>
+    <span class="k">return</span> <span class="p">(</span><span class="n">Qo</span><span class="o">-</span><span class="n">Qc</span><span class="p">)</span>
+    
+<span class="k">def</span> <span class="nf">dervFitZ</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="k">if</span> <span class="n">ibrav</span> <span class="ow">in</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">2</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">4</span><span class="p">,]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">5</span><span class="p">,</span><span class="mi">6</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">7</span><span class="p">,</span><span class="mi">8</span><span class="p">,</span><span class="mi">9</span><span class="p">,</span><span class="mi">10</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">11</span><span class="p">,</span><span class="mi">12</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
+        <span class="n">derv</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">npsind</span><span class="p">(</span><span class="n">tth</span><span class="p">)</span><span class="o">*</span><span class="mf">2.0</span><span class="o">*</span><span class="n">rpd</span><span class="o">/</span><span class="n">wave</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span>
+    <span class="n">derv</span> <span class="o">=</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="n">derv</span><span class="p">)</span>
+    <span class="k">return</span> <span class="n">derv</span><span class="o">.</span><span class="n">T</span>
+    
+<div class="viewcode-block" id="FitHKLZ"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.FitHKLZ">[docs]</a><span class="k">def</span> <span class="nf">FitHKLZ</span><span class="p">(</span><span class="n">wave</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="s">&#39;needs a doc string&#39;</span>
+    
+    <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>   
     <span class="n">values</span> <span class="o">=</span> <span class="n">A2values</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
     <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
         <span class="n">values</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">Z</span><span class="p">)</span>
-    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">leastsq</span><span class="p">(</span><span class="n">errFit</span><span class="p">,</span><span class="n">values</span><span class="p">,</span><span class="n">full_output</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">ftol</span><span class="o">=</span><span class="mf">0.0001</span><span class="p">,</span><span class="n">factor</span><span class="o">=</span><span class="mf">0.001</span><span class="p">,</span>
-        <span class="n">args</span><span class="o">=</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">))</span>
+    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">leastsq</span><span class="p">(</span><span class="n">errFitZ</span><span class="p">,</span><span class="n">values</span><span class="p">,</span><span class="n">Dfun</span><span class="o">=</span><span class="n">dervFitZ</span><span class="p">,</span><span class="n">full_output</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">ftol</span><span class="o">=</span><span class="mf">0.0001</span><span class="p">,</span>
+        <span class="n">args</span><span class="o">=</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">))</span>
     <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">][:</span><span class="mi">6</span><span class="p">])</span>
     <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
         <span class="n">Z</span> <span class="o">=</span> <span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
-        
-    <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">errFit</span><span class="p">(</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">),</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span>
-    </div>
-<div class="viewcode-block" id="FitHKLT"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.FitHKLT">[docs]</a><span class="k">def</span> <span class="nf">FitHKLT</span><span class="p">(</span><span class="n">difC</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">):</span>
-    <span class="s">&#39;needs a doc string&#39;</span>
-    
-    <span class="k">def</span> <span class="nf">errFit</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tof</span><span class="p">,</span><span class="n">difC</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">):</span>
-        <span class="n">Zero</span> <span class="o">=</span> <span class="n">Z</span>
-        <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>    
-            <span class="n">Zero</span> <span class="o">=</span> <span class="n">values</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
-        <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">values</span><span class="p">[:</span><span class="mi">6</span><span class="p">])</span>
-        <span class="n">Qo</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">d</span><span class="o">**</span><span class="mi">2</span>
-        <span class="n">Qc</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqT</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">tof</span><span class="p">,</span><span class="n">difC</span><span class="p">)</span>
-        <span class="k">return</span> <span class="p">(</span><span class="n">Qo</span><span class="o">-</span><span class="n">Qc</span><span class="p">)</span><span class="o">*</span><span class="n">d</span><span class="o">**</span><span class="n">Pwr</span>
-    
-    <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
-    
+    <span class="n">chisq</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">errFitZ</span><span class="p">(</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span>
+    <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">chisq</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span>
+    </div>
+<span class="k">def</span> <span class="nf">errFitZSS</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="n">Zero</span> <span class="o">=</span> <span class="n">Z</span>
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>    
+        <span class="n">Zero</span> <span class="o">=</span> <span class="n">values</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">values</span><span class="p">)</span>
+    <span class="n">Vec</span> <span class="o">=</span> <span class="n">Values2Vec</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">values</span><span class="p">)</span>
+    <span class="n">Qo</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">d</span><span class="o">**</span><span class="mi">2</span>
+    <span class="n">Qc</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqZSS</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Vec</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">)</span>
+    <span class="k">return</span> <span class="p">(</span><span class="n">Qo</span><span class="o">-</span><span class="n">Qc</span><span class="p">)</span>
+    
+<span class="k">def</span> <span class="nf">dervFitZSS</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tth</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">values</span><span class="p">)</span>
+    <span class="n">Vec</span> <span class="o">=</span> <span class="n">Values2Vec</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">values</span><span class="p">)</span>
+    <span class="n">HM</span> <span class="o">=</span> <span class="n">H</span><span class="p">[:</span><span class="mi">3</span><span class="p">]</span><span class="o">+</span><span class="p">(</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">][:,</span><span class="n">np</span><span class="o">.</span><span class="n">newaxis</span><span class="p">]</span><span class="o">*</span><span class="n">Vec</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
+    <span class="k">if</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">4</span><span class="p">,]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">+</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">5</span><span class="p">,</span><span class="mi">6</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">7</span><span class="p">,</span><span class="mi">8</span><span class="p">,</span><span class="mi">9</span><span class="p">,</span><span class="mi">10</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">11</span><span class="p">,</span><span class="mi">12</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">if</span> <span class="n">Vref</span><span class="p">[</span><span class="mi">0</span><span class="p">]:</span>
+        <span class="n">derv</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="mf">2.</span><span class="o">*</span><span class="n">A</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">+</span><span class="n">A</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">+</span><span class="n">A</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">])</span>
+    <span class="k">if</span> <span class="n">Vref</span><span class="p">[</span><span class="mi">1</span><span class="p">]:</span>
+        <span class="n">derv</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="mf">2.</span><span class="o">*</span><span class="n">A</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">+</span><span class="n">A</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">+</span><span class="n">A</span><span class="p">[</span><span class="mi">5</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">])</span>
+    <span class="k">if</span> <span class="n">Vref</span><span class="p">[</span><span class="mi">2</span><span class="p">]:</span>
+        <span class="n">derv</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="mf">2.</span><span class="o">*</span><span class="n">A</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">+</span><span class="n">A</span><span class="p">[</span><span class="mi">4</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">]</span><span class="o">+</span><span class="n">A</span><span class="p">[</span><span class="mi">5</span><span class="p">]</span><span class="o">*</span><span class="n">HM</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">3</span><span class="p">])</span>    
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
+        <span class="n">derv</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">npsind</span><span class="p">(</span><span class="n">tth</span><span class="p">)</span><span class="o">*</span><span class="mf">2.0</span><span class="o">*</span><span class="n">rpd</span><span class="o">/</span><span class="n">wave</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span>
+    <span class="n">derv</span> <span class="o">=</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="n">derv</span><span class="p">)</span>
+    <span class="k">return</span> <span class="n">derv</span><span class="o">.</span><span class="n">T</span>
+    
+<div class="viewcode-block" id="FitHKLZSS"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.FitHKLZSS">[docs]</a><span class="k">def</span> <span class="nf">FitHKLZSS</span><span class="p">(</span><span class="n">wave</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">V</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="s">&#39;needs a doc string&#39;</span>
+    
+    <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>    
+    <span class="n">values</span> <span class="o">=</span> <span class="n">A2values</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
+    <span class="k">for</span> <span class="n">v</span><span class="p">,</span><span class="n">r</span> <span class="ow">in</span> <span class="nb">zip</span><span class="p">(</span><span class="n">V</span><span class="p">,</span><span class="n">Vref</span><span class="p">):</span>
+        <span class="k">if</span> <span class="n">r</span><span class="p">:</span>
+            <span class="n">values</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">v</span><span class="p">)</span>
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
+        <span class="n">values</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">Z</span><span class="p">)</span>
+    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">leastsq</span><span class="p">(</span><span class="n">errFitZSS</span><span class="p">,</span><span class="n">values</span><span class="p">,</span><span class="n">Dfun</span><span class="o">=</span><span class="n">dervFitZSS</span><span class="p">,</span><span class="n">full_output</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">ftol</span><span class="o">=</span><span class="mf">1.e-6</span><span class="p">,</span>
+        <span class="n">args</span><span class="o">=</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">8</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">8</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">,</span><span class="n">V</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">))</span>
+    <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span>
+    <span class="n">Vec</span> <span class="o">=</span> <span class="n">Values2Vec</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">V</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span>
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
+        <span class="n">Z</span> <span class="o">=</span> <span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">chisq</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">errFitZSS</span><span class="p">(</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">8</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">8</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">,</span><span class="n">Vec</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span> 
+    <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">chisq</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Vec</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span>
+    </div>
+<span class="k">def</span> <span class="nf">errFitT</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tof</span><span class="p">,</span><span class="n">difC</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="n">Zero</span> <span class="o">=</span> <span class="n">Z</span>
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>    
+        <span class="n">Zero</span> <span class="o">=</span> <span class="n">values</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
+    <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">values</span><span class="p">)</span>
+    <span class="n">Qo</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">d</span><span class="o">**</span><span class="mi">2</span>
+    <span class="n">Qc</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqT</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">tof</span><span class="p">,</span><span class="n">difC</span><span class="p">)</span>
+    <span class="k">return</span> <span class="p">(</span><span class="n">Qo</span><span class="o">-</span><span class="n">Qc</span><span class="p">)</span>
+    
+<span class="k">def</span> <span class="nf">dervFitT</span><span class="p">(</span><span class="n">values</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">tof</span><span class="p">,</span><span class="n">difC</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="k">if</span> <span class="n">ibrav</span> <span class="ow">in</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">2</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">3</span><span class="p">,</span><span class="mi">4</span><span class="p">,]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">5</span><span class="p">,</span><span class="mi">6</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">+</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">7</span><span class="p">,</span><span class="mi">8</span><span class="p">,</span><span class="mi">9</span><span class="p">,</span><span class="mi">10</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">elif</span> <span class="n">ibrav</span> <span class="ow">in</span> <span class="p">[</span><span class="mi">11</span><span class="p">,</span><span class="mi">12</span><span class="p">]:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">else</span><span class="p">:</span>
+        <span class="n">derv</span> <span class="o">=</span> <span class="p">[</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">H</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">*</span><span class="n">H</span><span class="p">[</span><span class="mi">2</span><span class="p">]]</span>
+    <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
+        <span class="n">derv</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">ones_like</span><span class="p">(</span><span class="n">d</span><span class="p">)</span><span class="o">/</span><span class="n">difC</span><span class="p">)</span>
+    <span class="n">derv</span> <span class="o">=</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="n">derv</span><span class="p">)</span>
+    <span class="k">return</span> <span class="n">derv</span><span class="o">.</span><span class="n">T</span>
+    
+<div class="viewcode-block" id="FitHKLT"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.FitHKLT">[docs]</a><span class="k">def</span> <span class="nf">FitHKLT</span><span class="p">(</span><span class="n">difC</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">):</span>
+    <span class="s">&#39;needs a doc string&#39;</span>
+    
+    <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>    
     <span class="n">values</span> <span class="o">=</span> <span class="n">A2values</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
     <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
         <span class="n">values</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">Z</span><span class="p">)</span>
-    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">leastsq</span><span class="p">(</span><span class="n">errFit</span><span class="p">,</span><span class="n">values</span><span class="p">,</span><span class="n">full_output</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">ftol</span><span class="o">=</span><span class="mf">0.0001</span><span class="p">,</span><span class="n">factor</span><span class="o">=</span><span class="mf">0.001</span><span class="p">,</span>
-        <span class="n">args</span><span class="o">=</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">difC</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">))</span>
-    <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">][:</span><span class="mi">6</span><span class="p">])</span>
+    <span class="n">result</span> <span class="o">=</span> <span class="n">so</span><span class="o">.</span><span class="n">leastsq</span><span class="p">(</span><span class="n">errFitT</span><span class="p">,</span><span class="n">values</span><span class="p">,</span><span class="n">Dfun</span><span class="o">=</span><span class="n">dervFitT</span><span class="p">,</span><span class="n">full_output</span><span class="o">=</span><span class="bp">True</span><span class="p">,</span><span class="n">ftol</span><span class="o">=</span><span class="mf">0.0001</span><span class="p">,</span>
+        <span class="n">args</span><span class="o">=</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">difC</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">))</span>
+    <span class="n">A</span> <span class="o">=</span> <span class="n">Values2A</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span>
     <span class="k">if</span> <span class="n">Zref</span><span class="p">:</span>
         <span class="n">Z</span> <span class="o">=</span> <span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span>
-    
-    <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">errFit</span><span class="p">(</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">difC</span><span class="p">,</span><span class="n">Zref</span><span class="p">,</span><span class="n">Pwr</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">),</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span>
+    <span class="n">chisq</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">sum</span><span class="p">(</span><span class="n">errFitT</span><span class="p">(</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">],</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">difC</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Zref</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="p">)</span>
+    <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">chisq</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span>
                </div>
 <div class="viewcode-block" id="rotOrthoA"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.rotOrthoA">[docs]</a><span class="k">def</span> <span class="nf">rotOrthoA</span><span class="p">(</span><span class="n">A</span><span class="p">):</span>
@@ -454 +710 @@
 <div class="viewcode-block" id="getDmin"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.getDmin">[docs]</a><span class="k">def</span> <span class="nf">getDmin</span><span class="p">(</span><span class="n">peaks</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
-    <span class="k">return</span> <span class="n">peaks</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">][</span><span class="mi">7</span><span class="p">]</span>
+    <span class="k">return</span> <span class="n">peaks</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">][</span><span class="o">-</span><span class="mi">2</span><span class="p">]</span>
     </div>
 <div class="viewcode-block" id="getDmax"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.getDmax">[docs]</a><span class="k">def</span> <span class="nf">getDmax</span><span class="p">(</span><span class="n">peaks</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
-    <span class="k">return</span> <span class="n">peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="mi">7</span><span class="p">]</span>
+    <span class="k">return</span> <span class="n">peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">][</span><span class="o">-</span><span class="mi">2</span><span class="p">]</span>
     </div>
 <div class="viewcode-block" id="refinePeaksZ"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.refinePeaksZ">[docs]</a><span class="k">def</span> <span class="nf">refinePeaksZ</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
     <span class="n">dmin</span> <span class="o">=</span> <span class="n">getDmin</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span>
-    <span class="n">OK</span><span class="p">,</span><span class="n">smin</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span> <span class="o">=</span> <span class="n">FitHKLZ</span><span class="p">(</span><span class="n">wave</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">,</span><span class="mi">0</span><span class="p">)</span>
+    <span class="n">OK</span><span class="p">,</span><span class="n">smin</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span> <span class="o">=</span> <span class="n">FitHKLZ</span><span class="p">(</span><span class="n">wave</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">)</span>
     <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
     <span class="n">H</span> <span class="o">=</span> <span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">]</span>
     <span class="n">Peaks</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">np</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqZ</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">))</span>
     <span class="n">peaks</span> <span class="o">=</span> <span class="n">Peaks</span><span class="o">.</span><span class="n">T</span>    
-    <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Aref</span><span class="p">)</span>
+    <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
     <span class="n">M20</span><span class="p">,</span><span class="n">X20</span> <span class="o">=</span> <span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
     <span class="k">return</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">),</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span>
     </div>
+<div class="viewcode-block" id="refinePeaksZSS"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.refinePeaksZSS">[docs]</a><span class="k">def</span> <span class="nf">refinePeaksZSS</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">wave</span><span class="p">,</span><span class="n">Inst</span><span class="p">,</span><span class="n">SGData</span><span class="p">,</span><span class="n">SSGData</span><span class="p">,</span><span class="n">maxH</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">vecRef</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">):</span>
+    <span class="s">&#39;needs a doc string&#39;</span>
+    <span class="n">dmin</span> <span class="o">=</span> <span class="n">getDmin</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span>
+    <span class="n">OK</span><span class="p">,</span><span class="n">smin</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span> <span class="o">=</span> <span class="n">FitHKLZSS</span><span class="p">(</span><span class="n">wave</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">vec</span><span class="p">,</span><span class="n">vecRef</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">)</span>
+    <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
+    <span class="n">H</span> <span class="o">=</span> <span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">8</span><span class="p">]</span>
+    <span class="n">Peaks</span><span class="p">[</span><span class="mi">9</span><span class="p">]</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">np</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqZSS</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">wave</span><span class="p">))</span>  <span class="c">#H,A,vec,Z,tth,lam</span>
+    <span class="n">peaks</span> <span class="o">=</span> <span class="n">Peaks</span><span class="o">.</span><span class="n">T</span>    
+    <span class="n">HKL</span> <span class="o">=</span>  <span class="n">G2pwd</span><span class="o">.</span><span class="n">getHKLMpeak</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">Inst</span><span class="p">,</span><span class="n">SGData</span><span class="p">,</span><span class="n">SSGData</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">maxH</span><span class="p">,</span><span class="n">Aref</span><span class="p">)</span>
+    <span class="n">M20</span><span class="p">,</span><span class="n">X20</span> <span class="o">=</span> <span class="n">calc_M20SS</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
+    <span class="k">return</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">),</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Vref</span><span class="p">,</span><span class="n">Z</span>
+    </div>
 <div class="viewcode-block" id="refinePeaksT"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.refinePeaksT">[docs]</a><span class="k">def</span> <span class="nf">refinePeaksT</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">difC</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
     <span class="n">dmin</span> <span class="o">=</span> <span class="n">getDmin</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span>
-    <span class="n">OK</span><span class="p">,</span><span class="n">smin</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span> <span class="o">=</span> <span class="n">FitHKLT</span><span class="p">(</span><span class="n">difC</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">,</span><span class="mi">0</span><span class="p">)</span>
+    <span class="n">OK</span><span class="p">,</span><span class="n">smin</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">result</span> <span class="o">=</span> <span class="n">FitHKLT</span><span class="p">(</span><span class="n">difC</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Zero</span><span class="p">,</span><span class="n">ZeroRef</span><span class="p">)</span>
     <span class="n">Peaks</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="n">peaks</span><span class="p">)</span><span class="o">.</span><span class="n">T</span>
     <span class="n">H</span> <span class="o">=</span> <span class="n">Peaks</span><span class="p">[</span><span class="mi">4</span><span class="p">:</span><span class="mi">7</span><span class="p">]</span>
     <span class="n">Peaks</span><span class="p">[</span><span class="mi">8</span><span class="p">]</span> <span class="o">=</span> <span class="mf">1.</span><span class="o">/</span><span class="n">np</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">G2lat</span><span class="o">.</span><span class="n">calc_rDsqT</span><span class="p">(</span><span class="n">H</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span><span class="p">,</span><span class="n">Peaks</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">difC</span><span class="p">))</span>
     <span class="n">peaks</span> <span class="o">=</span> <span class="n">Peaks</span><span class="o">.</span><span class="n">T</span>    
-    <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Aref</span><span class="p">)</span>
+    <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
     <span class="n">M20</span><span class="p">,</span><span class="n">X20</span> <span class="o">=</span> <span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
     <span class="k">return</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">),</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span><span class="p">,</span><span class="n">Z</span>
     </div>
-<div class="viewcode-block" id="refinePeaks"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.refinePeaks">[docs]</a><span class="k">def</span> <span class="nf">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">):</span>
+<div class="viewcode-block" id="refinePeaks"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.refinePeaks">[docs]</a><span class="k">def</span> <span class="nf">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">ifX20</span><span class="o">=</span><span class="bp">True</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
     <span class="n">dmin</span> <span class="o">=</span> <span class="n">getDmin</span><span class="p">(</span><span class="n">peaks</span><span class="p">)</span>
@@ -493 +761 @@
     <span class="n">tries</span> <span class="o">=</span> <span class="mi">0</span>
     <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
-    <span class="k">while</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span> <span class="o">&gt;</span> <span class="mi">2</span> <span class="ow">and</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">):</span>
+    <span class="k">while</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span> <span class="o">&gt;</span> <span class="mi">2</span> <span class="ow">and</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)[</span><span class="mi">0</span><span class="p">]:</span>
         <span class="n">Pwr</span> <span class="o">=</span> <span class="n">pwr</span> <span class="o">-</span> <span class="p">(</span><span class="n">tries</span> <span class="o">%</span> <span class="mi">2</span><span class="p">)</span>
         <span class="n">HKL</span> <span class="o">=</span> <span class="p">[]</span>
@@ -526 +794 @@
             <span class="n">A</span> <span class="o">=</span> <span class="n">oldA</span>
         
-    <span class="n">M20</span><span class="p">,</span><span class="n">X20</span> <span class="o">=</span> <span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
+    <span class="n">M20</span><span class="p">,</span><span class="n">X20</span> <span class="o">=</span> <span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">,</span><span class="n">ifX20</span><span class="p">)</span>
     <span class="k">return</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">),</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span>
         </div>
-<div class="viewcode-block" id="findBestCell"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.findBestCell">[docs]</a><span class="k">def</span> <span class="nf">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Ntries</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">V1</span><span class="p">):</span>
+<div class="viewcode-block" id="findBestCell"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.findBestCell">[docs]</a><span class="k">def</span> <span class="nf">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Ntries</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">V1</span><span class="p">,</span><span class="n">ifX20</span><span class="o">=</span><span class="bp">True</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
 <span class="c"># dlg &amp; ncMax are used for wx progress bar </span>
@@ -544 +812 @@
         <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">[:])</span>
         <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span> <span class="o">&gt;</span> <span class="n">mHKL</span><span class="p">[</span><span class="n">ibrav</span><span class="p">]:</span>
-            <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
-            <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">),</span><span class="n">A</span><span class="p">[:]])</span>
+            <span class="n">peaks</span> <span class="o">=</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span>
+            <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">,</span><span class="n">ifX20</span><span class="p">),</span><span class="n">A</span><span class="p">[:]])</span>
     <span class="n">tries</span> <span class="o">=</span> <span class="mi">0</span>
     <span class="k">while</span> <span class="n">tries</span> <span class="o">&lt;</span> <span class="n">Ntries</span><span class="p">:</span>
@@ -556 +824 @@
         <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Abeg</span><span class="p">)</span>
         
-        <span class="k">if</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span> <span class="ow">and</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span> <span class="o">&gt;</span> <span class="n">mHKL</span><span class="p">[</span><span class="n">ibrav</span><span class="p">]:</span>
-            <span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Abeg</span><span class="p">)</span>
-            <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">),</span><span class="n">Aref</span><span class="p">[:]])</span>
+        <span class="k">if</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span> <span class="ow">and</span> <span class="nb">len</span><span class="p">(</span><span class="n">HKL</span><span class="p">)</span> <span class="o">&gt;</span> <span class="n">mHKL</span><span class="p">[</span><span class="n">ibrav</span><span class="p">]:</span>
+            <span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Abeg</span><span class="p">,</span><span class="n">ifX20</span><span class="p">)</span>
+            <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">,</span><span class="n">ifX20</span><span class="p">),</span><span class="n">Aref</span><span class="p">[:]])</span>
             <span class="k">if</span> <span class="n">ibrav</span> <span class="o">==</span> <span class="mi">9</span><span class="p">:</span>                          <span class="c">#C-centered orthorhombic</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="mi">2</span><span class="p">):</span>
                     <span class="n">Abeg</span> <span class="o">=</span> <span class="n">rotOrthoA</span><span class="p">(</span><span class="n">Abeg</span><span class="p">[:])</span>
-                    <span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Abeg</span><span class="p">)</span>
+                    <span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Abeg</span><span class="p">,</span><span class="n">ifX20</span><span class="p">)</span>
                     <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Aref</span><span class="p">)</span>
-                    <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
-                    <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">),</span><span class="n">Aref</span><span class="p">[:]])</span>
+                    <span class="n">peaks</span> <span class="o">=</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span>
+                    <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">,</span><span class="n">ifX20</span><span class="p">),</span><span class="n">Aref</span><span class="p">[:]])</span>
             <span class="k">elif</span> <span class="n">ibrav</span> <span class="o">==</span> <span class="mi">11</span><span class="p">:</span>                      <span class="c">#C-centered monoclinic</span>
                 <span class="n">Abeg</span> <span class="o">=</span> <span class="n">swapMonoA</span><span class="p">(</span><span class="n">Abeg</span><span class="p">[:])</span>
-                <span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Abeg</span><span class="p">)</span>
+                <span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Aref</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Abeg</span><span class="p">,</span><span class="n">ifX20</span><span class="p">)</span>
                 <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">Aref</span><span class="p">)</span>
-                <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
-                <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">),</span><span class="n">Aref</span><span class="p">[:]])</span>
+                <span class="n">peaks</span> <span class="o">=</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span>
+                <span class="n">Asave</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">calc_M20</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">,</span><span class="n">ifX20</span><span class="p">),</span><span class="n">Aref</span><span class="p">[:]])</span>
         <span class="k">else</span><span class="p">:</span>
             <span class="k">break</span>
@@ -584 +852 @@
     <span class="n">X</span> <span class="o">=</span> <span class="n">sortM20</span><span class="p">(</span><span class="n">Asave</span><span class="p">)</span>
     <span class="k">if</span> <span class="n">X</span><span class="p">:</span>
-        <span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">X</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="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">refinePeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">X</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="n">ifX20</span><span class="p">)</span>
         <span class="k">return</span> <span class="n">GoOn</span><span class="p">,</span><span class="n">Lhkl</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span>
         
@@ -612 +880 @@
     <span class="k">return</span> <span class="n">A</span>
 </div>
-<div class="viewcode-block" id="DoIndexPeaks"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.DoIndexPeaks">[docs]</a><span class="k">def</span> <span class="nf">DoIndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">controls</span><span class="p">,</span><span class="n">bravais</span><span class="p">):</span>
+<div class="viewcode-block" id="DoIndexPeaks"><a class="viewcode-back" href="../GSASIIindex.html#GSASIIindex.DoIndexPeaks">[docs]</a><span class="k">def</span> <span class="nf">DoIndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">controls</span><span class="p">,</span><span class="n">bravais</span><span class="p">,</span><span class="n">ifX20</span><span class="o">=</span><span class="bp">True</span><span class="p">):</span>
     <span class="s">&#39;needs a doc string&#39;</span>
     
@@ -655 +923 @@
                                 <span class="k">if</span> <span class="ow">not</span> <span class="n">N2</span><span class="p">:</span>
                                     <span class="n">A</span> <span class="o">=</span> <span class="p">[]</span>
-                                    <span class="n">GoOn</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Nm</span><span class="p">[</span><span class="n">ibrav</span><span class="p">]</span><span class="o">*</span><span class="n">N1s</span><span class="p">[</span><span class="n">ibrav</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">V1</span><span class="p">)</span>
+                                    <span class="n">GoOn</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">Nm</span><span class="p">[</span><span class="n">ibrav</span><span class="p">]</span><span class="o">*</span><span class="n">N1s</span><span class="p">[</span><span class="n">ibrav</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">V1</span><span class="p">,</span><span class="n">ifX20</span><span class="p">)</span>
                                 <span class="k">if</span> <span class="n">A</span><span class="p">:</span>
-                                    <span class="n">GoOn</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="n">A</span><span class="p">[:],</span><span class="n">N1s</span><span class="p">[</span><span class="n">ibrav</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="mi">0</span><span class="p">)</span>
+                                    <span class="n">GoOn</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="n">A</span><span class="p">[:],</span><span class="n">N1s</span><span class="p">[</span><span class="n">ibrav</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">ifX20</span><span class="p">)</span>
                             <span class="k">else</span><span class="p">:</span>
-                                <span class="n">GoOn</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">Nm</span><span class="p">[</span><span class="n">ibrav</span><span class="p">]</span><span class="o">*</span><span class="n">N1s</span><span class="p">[</span><span class="n">ibrav</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">V1</span><span class="p">)</span>
+                                <span class="n">GoOn</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">A</span> <span class="o">=</span> <span class="n">findBestCell</span><span class="p">(</span><span class="n">dlg</span><span class="p">,</span><span class="n">ncMax</span><span class="p">,</span><span class="mi">0</span><span class="p">,</span><span class="n">Nm</span><span class="p">[</span><span class="n">ibrav</span><span class="p">]</span><span class="o">*</span><span class="n">N1s</span><span class="p">[</span><span class="n">ibrav</span><span class="p">],</span><span class="n">ibrav</span><span class="p">,</span><span class="n">peaks</span><span class="p">,</span><span class="n">V1</span><span class="p">,</span><span class="n">ifX20</span><span class="p">)</span>
                             <span class="k">if</span> <span class="n">Nc</span> <span class="o">&gt;=</span> <span class="n">ncMax</span><span class="p">:</span>
                                 <span class="n">GoOn</span> <span class="o">=</span> <span class="bp">False</span>
@@ -675 +943 @@
                                         <span class="n">A</span> <span class="o">=</span> <span class="n">monoCellReduce</span><span class="p">(</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">[:])</span>
                                     <span class="n">HKL</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">GenHBravais</span><span class="p">(</span><span class="n">dmin</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">A</span><span class="p">)</span>
-                                    <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)</span>
+                                    <span class="n">peaks</span> <span class="o">=</span> <span class="n">IndexPeaks</span><span class="p">(</span><span class="n">peaks</span><span class="p">,</span><span class="n">HKL</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span>
                                     <span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">alp</span><span class="p">,</span><span class="n">bet</span><span class="p">,</span><span class="n">gam</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">A2cell</span><span class="p">(</span><span class="n">A</span><span class="p">)</span>
                                     <span class="n">V</span> <span class="o">=</span> <span class="n">G2lat</span><span class="o">.</span><span class="n">calc_V</span><span class="p">(</span><span class="n">A</span><span class="p">)</span>
-                                    <span class="k">print</span> <span class="s">&quot;</span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%3d</span><span class="s"> </span><span class="si">%3d</span><span class="s"> </span><span class="si">%10.5f</span><span class="s"> </span><span class="si">%10.5f</span><span class="s"> </span><span class="si">%10.5f</span><span class="s"> </span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%10.2f</span><span class="s"> </span><span class="si">%10.2f</span><span class="s">&quot;</span> <span class="o">%</span> <span class="p">(</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">alp</span><span class="p">,</span><span class="n">bet</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">V</span><span class="p">,</span><span class="n">V1</span><span class="p">)</span>
                                     <span class="k">if</span> <span class="n">M20</span> <span class="o">&gt;=</span> <span class="mf">2.0</span><span class="p">:</span>
+                                        <span class="k">print</span> <span class="s">&quot;</span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%3d</span><span class="s"> </span><span class="si">%3d</span><span class="s"> </span><span class="si">%10.5f</span><span class="s"> </span><span class="si">%10.5f</span><span class="s"> </span><span class="si">%10.5f</span><span class="s"> </span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%10.2f</span><span class="s"> </span><span class="si">%10.2f</span><span class="s">&quot;</span> <span class="o">%</span> <span class="p">(</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">Nc</span><span class="p">,</span><span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">alp</span><span class="p">,</span><span class="n">bet</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">V</span><span class="p">,</span><span class="n">V1</span><span class="p">)</span>
                                         <span class="n">cells</span><span class="o">.</span><span class="n">append</span><span class="p">([</span><span class="n">M20</span><span class="p">,</span><span class="n">X20</span><span class="p">,</span><span class="n">ibrav</span><span class="p">,</span><span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">alp</span><span class="p">,</span><span class="n">bet</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">V</span><span class="p">,</span><span class="bp">False</span><span class="p">,</span><span class="bp">False</span><span class="p">])</span>
                             <span class="k">if</span> <span class="ow">not</span> <span class="n">GoOn</span><span class="p">:</span>