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Jun 18, 2013 10:01:05 PM (12 years ago)
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toby
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redo docs

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  • TabularUnified trunk/sphinxdocs/build/html/_modules/GSASIIElem.html

    r939 r957  
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    2829    <link rel="top" title="GSAS-II 0.2.0 documentation" href="../index.html" />
    2930    <link rel="up" title="Module code" href="index.html" />
    … …  
    5859<span class="c"># Copyright: 2008, Robert B. Von Dreele &amp; Brian H. Toby (Argonne National Laboratory)</span>
    5960<span class="c">########### SVN repository information ###################</span>
    60 <span class="c"># $Date: 2013-04-04 17:04:24 -0500 (Thu, 04 Apr 2013) $</span>
     61<span class="c"># $Date: 2013-06-05 09:26:36 -0500 (Wed, 05 Jun 2013) $</span>
    6162<span class="c"># $Author: vondreele $</span>
    62 <span class="c"># $Revision: 881 $</span>
     63<span class="c"># $Revision: 942 $</span>
    6364<span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIElem.py $</span>
    64 <span class="c"># $Id: GSASIIElem.py 881 2013-04-04 22:04:24Z vondreele $</span>
     65<span class="c"># $Id: GSASIIElem.py 942 2013-06-05 14:26:36Z vondreele $</span>
    6566<span class="c">########### SVN repository information ###################</span>
    6667
    … …  
    6869<span class="kn">import</span> <span class="nn">os.path</span>
    6970<span class="kn">import</span> <span class="nn">GSASIIpath</span>
    70 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 881 $&quot;</span><span class="p">)</span>
     71<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 942 $&quot;</span><span class="p">)</span>
    7172<span class="kn">import</span> <span class="nn">numpy</span> <span class="kn">as</span> <span class="nn">np</span>
    7273
    … …  
    110111    <span class="k">return</span> <span class="n">FormFactors</span>
    111112    </div>
     113<div class="viewcode-block" id="GetFFtable"><a class="viewcode-back" href="../GSASIIutil.html#GSASIIElem.GetFFtable">[docs]</a><span class="k">def</span> <span class="nf">GetFFtable</span><span class="p">(</span><span class="n">atomTypes</span><span class="p">):</span>
     114    <span class="sd">&#39;&#39;&#39; returns a dictionary of form factor data for atom types found in atomTypes</span>
     115
     116<span class="sd">    :param list atomTypes: list of atom types</span>
     117<span class="sd">    :return: FFtable, dictionary of form factor data; key is atom type</span>
     118
     119<span class="sd">    &#39;&#39;&#39;</span>
     120    <span class="n">FFtable</span> <span class="o">=</span> <span class="p">{}</span>
     121    <span class="k">for</span> <span class="n">El</span> <span class="ow">in</span> <span class="n">atomTypes</span><span class="p">:</span>
     122        <span class="n">FFs</span> <span class="o">=</span> <span class="n">GetFormFactorCoeff</span><span class="p">(</span><span class="n">El</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">&#39;+&#39;</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span><span class="o">.</span><span class="n">split</span><span class="p">(</span><span class="s">&#39;-&#39;</span><span class="p">)[</span><span class="mi">0</span><span class="p">])</span>
     123        <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="n">FFs</span><span class="p">:</span>
     124            <span class="k">if</span> <span class="n">item</span><span class="p">[</span><span class="s">&#39;Symbol&#39;</span><span class="p">]</span> <span class="o">==</span> <span class="n">El</span><span class="o">.</span><span class="n">upper</span><span class="p">():</span>
     125                <span class="n">FFtable</span><span class="p">[</span><span class="n">El</span><span class="p">]</span> <span class="o">=</span> <span class="n">item</span>
     126    <span class="k">return</span> <span class="n">FFtable</span>
     127    </div>
     128<div class="viewcode-block" id="GetBLtable"><a class="viewcode-back" href="../GSASIIutil.html#GSASIIElem.GetBLtable">[docs]</a><span class="k">def</span> <span class="nf">GetBLtable</span><span class="p">(</span><span class="n">General</span><span class="p">):</span>
     129    <span class="sd">&#39;&#39;&#39; returns a dictionary of neutron scattering length data for atom types &amp; isotopes found in General</span>
     130
     131<span class="sd">    :param dict General: dictionary of phase info.; includes AtomTypes &amp; Isotopes</span>
     132<span class="sd">    :return: BLtable, dictionary of scattering length data; key is atom type</span>
     133<span class="sd">    &#39;&#39;&#39;</span>
     134    <span class="n">atomTypes</span> <span class="o">=</span> <span class="n">General</span><span class="p">[</span><span class="s">&#39;AtomTypes&#39;</span><span class="p">]</span>
     135    <span class="n">BLtable</span> <span class="o">=</span> <span class="p">{}</span>
     136    <span class="n">isotopes</span> <span class="o">=</span> <span class="n">General</span><span class="p">[</span><span class="s">&#39;Isotopes&#39;</span><span class="p">]</span>
     137    <span class="n">isotope</span> <span class="o">=</span> <span class="n">General</span><span class="p">[</span><span class="s">&#39;Isotope&#39;</span><span class="p">]</span>
     138    <span class="k">for</span> <span class="n">El</span> <span class="ow">in</span> <span class="n">atomTypes</span><span class="p">:</span>
     139        <span class="n">BLtable</span><span class="p">[</span><span class="n">El</span><span class="p">]</span> <span class="o">=</span> <span class="p">[</span><span class="n">isotope</span><span class="p">[</span><span class="n">El</span><span class="p">],</span><span class="n">isotopes</span><span class="p">[</span><span class="n">El</span><span class="p">][</span><span class="n">isotope</span><span class="p">[</span><span class="n">El</span><span class="p">]]]</span>
     140    <span class="k">return</span> <span class="n">BLtable</span>
     141        </div>
     142<div class="viewcode-block" id="getFFvalues"><a class="viewcode-back" href="../GSASIIutil.html#GSASIIElem.getFFvalues">[docs]</a><span class="k">def</span> <span class="nf">getFFvalues</span><span class="p">(</span><span class="n">FFtables</span><span class="p">,</span><span class="n">SQ</span><span class="p">):</span>
     143    <span class="s">&#39;Needs a doc string&#39;</span>
     144    <span class="n">FFvals</span> <span class="o">=</span> <span class="p">{}</span>
     145    <span class="k">for</span> <span class="n">El</span> <span class="ow">in</span> <span class="n">FFtables</span><span class="p">:</span>
     146        <span class="n">FFvals</span><span class="p">[</span><span class="n">El</span><span class="p">]</span> <span class="o">=</span> <span class="n">ScatFac</span><span class="p">(</span><span class="n">FFtables</span><span class="p">[</span><span class="n">El</span><span class="p">],</span><span class="n">SQ</span><span class="p">)[</span><span class="mi">0</span><span class="p">]</span>
     147    <span class="k">return</span> <span class="n">FFvals</span>
     148    </div>
     149<div class="viewcode-block" id="getBLvalues"><a class="viewcode-back" href="../GSASIIutil.html#GSASIIElem.getBLvalues">[docs]</a><span class="k">def</span> <span class="nf">getBLvalues</span><span class="p">(</span><span class="n">BLtables</span><span class="p">):</span>
     150    <span class="s">&#39;Needs a doc string&#39;</span>
     151    <span class="n">BLvals</span> <span class="o">=</span> <span class="p">{}</span>
     152    <span class="k">for</span> <span class="n">El</span> <span class="ow">in</span> <span class="n">BLtables</span><span class="p">:</span>
     153        <span class="n">BLvals</span><span class="p">[</span><span class="n">El</span><span class="p">]</span> <span class="o">=</span> <span class="n">BLtables</span><span class="p">[</span><span class="n">El</span><span class="p">][</span><span class="mi">1</span><span class="p">][</span><span class="mi">1</span><span class="p">]</span>
     154    <span class="k">return</span> <span class="n">BLvals</span>
     155        </div>
    112156<div class="viewcode-block" id="GetFFC5"><a class="viewcode-back" href="../GSASIIutil.html#GSASIIElem.GetFFC5">[docs]</a><span class="k">def</span> <span class="nf">GetFFC5</span><span class="p">(</span><span class="n">ElSym</span><span class="p">):</span>
    113157    <span class="sd">&#39;&#39;&#39;Get 5 term form factor and Compton scattering data</span>
    … …  
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