Ignore:
Timestamp:
Jun 3, 2014 1:29:57 PM (8 years ago)
Author:
toby
Message:

minor source documention fixes

File:
1 edited

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  • trunk/sphinxdocs/build/html/_modules/GSASIIstrIO.html

    r1298 r1373  
    5353<span class="c"># -*- coding: utf-8 -*-</span>
    5454<span class="c">########### SVN repository information ###################</span>
    55 <span class="c"># $Date: 2014-04-19 10:28:10 -0500 (Sat, 19 Apr 2014) $</span>
    56 <span class="c"># $Author: toby $</span>
    57 <span class="c"># $Revision: 1287 $</span>
     55<span class="c"># $Date: 2014-05-22 13:07:10 -0500 (Thu, 22 May 2014) $</span>
     56<span class="c"># $Author: vondreele $</span>
     57<span class="c"># $Revision: 1360 $</span>
    5858<span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIstrIO.py $</span>
    59 <span class="c"># $Id: GSASIIstrIO.py 1287 2014-04-19 15:28:10Z toby $</span>
     59<span class="c"># $Id: GSASIIstrIO.py 1360 2014-05-22 18:07:10Z vondreele $</span>
    6060<span class="c">########### SVN repository information ###################</span>
    6161<span class="sd">&#39;&#39;&#39;</span>
     
    7777<span class="kn">import</span> <span class="nn">scipy.optimize</span> <span class="kn">as</span> <span class="nn">so</span>
    7878<span class="kn">import</span> <span class="nn">GSASIIpath</span>
    79 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1287 $&quot;</span><span class="p">)</span>
     79<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1360 $&quot;</span><span class="p">)</span>
    8080<span class="kn">import</span> <span class="nn">GSASIIElem</span> <span class="kn">as</span> <span class="nn">G2el</span>
    8181<span class="kn">import</span> <span class="nn">GSASIIgrid</span> <span class="kn">as</span> <span class="nn">G2gd</span>
     
    800800            <span class="n">bldata</span> <span class="o">=</span> <span class="n">BLtable</span><span class="p">[</span><span class="n">Ename</span><span class="p">]</span>
    801801            <span class="n">isotope</span> <span class="o">=</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
    802             <span class="n">mass</span> <span class="o">=</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">0</span><span class="p">]</span>
    803             <span class="n">blen</span> <span class="o">=</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">]</span>
    804             <span class="n">bres</span> <span class="o">=</span> <span class="p">[]</span>
    805             <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">])</span> <span class="o">&gt;</span> <span class="mi">2</span><span class="p">:</span>
    806                 <span class="n">bres</span> <span class="o">=</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="mi">2</span><span class="p">:]</span>
     802            <span class="n">mass</span> <span class="o">=</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="s">&#39;Mass&#39;</span><span class="p">]</span>
     803            <span class="k">if</span> <span class="s">&#39;SL&#39;</span> <span class="ow">in</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">]:</span>
     804                <span class="n">blen</span> <span class="o">=</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="s">&#39;SL&#39;</span><span class="p">][</span><span class="mi">0</span><span class="p">]</span>
     805                <span class="n">bres</span> <span class="o">=</span> <span class="p">[]</span>
     806            <span class="k">else</span><span class="p">:</span>
     807                <span class="n">blen</span> <span class="o">=</span> <span class="mi">0</span>
     808                <span class="n">bres</span> <span class="o">=</span> <span class="n">bldata</span><span class="p">[</span><span class="mi">1</span><span class="p">][</span><span class="s">&#39;BW-LS&#39;</span><span class="p">]</span>
    807809            <span class="n">line</span> <span class="o">=</span> <span class="s">&#39; </span><span class="si">%8s%11s</span><span class="s"> </span><span class="si">%10.3f</span><span class="s"> </span><span class="si">%8.3f</span><span class="s">&#39;</span><span class="o">%</span><span class="p">(</span><span class="n">Ename</span><span class="o">.</span><span class="n">ljust</span><span class="p">(</span><span class="mi">8</span><span class="p">),</span><span class="n">isotope</span><span class="o">.</span><span class="n">center</span><span class="p">(</span><span class="mi">11</span><span class="p">),</span><span class="n">mass</span><span class="p">,</span><span class="n">blen</span><span class="p">)</span>
    808810            <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="n">bres</span><span class="p">:</span>
     
    13301332    <span class="n">var</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">diag</span><span class="p">(</span><span class="n">sigMat</span><span class="p">)</span>
    13311333    <span class="n">CS</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">where</span><span class="p">(</span><span class="n">var</span><span class="o">&gt;</span><span class="mf">0.</span><span class="p">,</span><span class="n">np</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">var</span><span class="p">),</span><span class="mf">0.</span><span class="p">)</span>
    1332     <span class="n">cellSig</span> <span class="o">=</span> <span class="p">[</span><span class="n">CS</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">5</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">4</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">3</span><span class="p">],</span><span class="n">sigVol</span><span class="p">]</span>  <span class="c">#exchange sig(alp) &amp; sig(gam) to get in right order</span>
    1333     <span class="k">return</span> <span class="n">cellSig</span>           
     1334    <span class="k">return</span> <span class="p">[</span><span class="n">CS</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">2</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">5</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">4</span><span class="p">],</span><span class="n">CS</span><span class="p">[</span><span class="mi">3</span><span class="p">],</span><span class="n">sigVol</span><span class="p">]</span>  <span class="c">#exchange sig(alp) &amp; sig(gam) to get in right order</span>
    13341335    </div>
    13351336<div class="viewcode-block" id="SetPhaseData"><a class="viewcode-back" href="../GSASIIstruc.html#GSASIIstrIO.SetPhaseData">[docs]</a><span class="k">def</span> <span class="nf">SetPhaseData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">RBIds</span><span class="p">,</span><span class="n">covData</span><span class="p">,</span><span class="n">RestraintDict</span><span class="o">=</span><span class="bp">None</span><span class="p">,</span><span class="n">pFile</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
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