Ignore:
Timestamp:
May 2, 2015 5:30:05 PM (8 years ago)
Author:
toby
Message:

bug fix in unused grid code; doc fixes and cleanup

File:
1 edited

Legend:

Unmodified
Added
Removed

  • sphinxdocs/build/html/_modules/G2sfact_CIF.html

    r1709 r1832  
    5151<span class="c"># -*- coding: utf-8 -*-</span>
    5252<span class="c">########### SVN repository information ###################</span>
    53 <span class="c"># $Date: 2014-12-09 15:46:07 -0600 (Tue, 09 Dec 2014) $</span>
     53<span class="c"># $Date: 2015-04-02 10:56:59 -0500 (Thu, 02 Apr 2015) $</span>
    5454<span class="c"># $Author: vondreele $</span>
    55 <span class="c"># $Revision: 1601 $</span>
     55<span class="c"># $Revision: 1773 $</span>
    5656<span class="c"># $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/imports/G2sfact_CIF.py $</span>
    57 <span class="c"># $Id: G2sfact_CIF.py 1601 2014-12-09 21:46:07Z vondreele $</span>
     57<span class="c"># $Id: G2sfact_CIF.py 1773 2015-04-02 15:56:59Z vondreele $</span>
    5858<span class="c">########### SVN repository information ###################</span>
    5959<span class="sd">&#39;&#39;&#39;</span>
    … …  
    7070<span class="kn">import</span> <span class="nn">GSASIIIO</span> <span class="kn">as</span> <span class="nn">G2IO</span>
    7171<span class="kn">import</span> <span class="nn">GSASIIpath</span>
    72 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1601 $&quot;</span><span class="p">)</span>
     72<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1773 $&quot;</span><span class="p">)</span>
    7373<span class="kn">import</span> <span class="nn">CifFile</span> <span class="kn">as</span> <span class="nn">cif</span> <span class="c"># PyCifRW from James Hester</span>
    7474
    … …  
    163163                <span class="n">im</span> <span class="o">=</span> <span class="mi">0</span>
    164164                <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>
     165                    <span class="k">if</span> <span class="n">hklitems</span><span class="p">[</span><span class="n">i</span><span class="p">][</span><span class="mi">3</span><span class="p">]</span> <span class="ow">in</span> <span class="n">blkkeys</span><span class="p">:</span>   <span class="c">#Super lattice reflections h,k,l,m</span>
     166                        <span class="n">im</span> <span class="o">=</span> <span class="mi">1</span>
    165167                    <span class="k">if</span> <span class="n">hklitems</span><span class="p">[</span><span class="n">i</span><span class="p">][</span><span class="mi">0</span><span class="p">]</span> <span class="ow">in</span> <span class="n">blkkeys</span> <span class="ow">and</span> <span class="n">hklitems</span><span class="p">[</span><span class="n">i</span><span class="p">][</span><span class="mi">1</span><span class="p">]</span> <span class="ow">in</span> <span class="n">blkkeys</span> <span class="ow">and</span> <span class="n">hklitems</span><span class="p">[</span><span class="n">i</span><span class="p">][</span><span class="mi">2</span><span class="p">]</span> <span class="ow">in</span> <span class="n">blkkeys</span><span class="p">:</span>
    166168                        <span class="n">dnIndex</span> <span class="o">=</span> <span class="n">i</span>
    167                         <span class="k">if</span> <span class="n">hklitems</span><span class="p">[</span><span class="n">i</span><span class="p">][</span><span class="mi">3</span><span class="p">]</span> <span class="ow">in</span> <span class="n">blkkeys</span><span class="p">:</span>   <span class="c">#Super lattice reflections h,k,l,m</span>
    168                             <span class="n">im</span> <span class="o">=</span> <span class="mi">1</span>
    169169                        <span class="k">break</span>
    170170                <span class="k">else</span><span class="p">:</span>
    … …  
    266266                <span class="k">if</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
    267267                    <span class="n">F2dn</span> <span class="o">=</span> <span class="n">dn</span>
    268                     <span class="k">for</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">F2calcnames</span><span class="p">:</span>
    269                         <span class="k">if</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
    270                             <span class="n">F2cdn</span> <span class="o">=</span> <span class="n">dn</span>
     268                    <span class="k">for</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">F2calcnames</span><span class="p">:</span>
     269                        <span class="k">if</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
     270                            <span class="n">F2cdn</span> <span class="o">=</span> <span class="n">dm</span>
    271271                            <span class="n">FcalcPresent</span> <span class="o">=</span> <span class="bp">True</span>
    272272                            <span class="k">break</span>
    273                     <span class="k">for</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">F2signames</span><span class="p">:</span>
    274                         <span class="k">if</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
    275                             <span class="n">F2sdn</span> <span class="o">=</span> <span class="n">dn</span>
     273                    <span class="k">for</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">F2signames</span><span class="p">:</span>
     274                        <span class="k">if</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
     275                            <span class="n">F2sdn</span> <span class="o">=</span> <span class="n">dm</span>
    276276                            <span class="k">break</span>
    277277                    <span class="k">break</span>
    … …  
    280280                    <span class="k">if</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
    281281                        <span class="n">Fdn</span> <span class="o">=</span> <span class="n">dn</span>
    282                         <span class="k">for</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">Fcalcnames</span><span class="p">:</span>
    283                             <span class="k">if</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
    284                                 <span class="n">Fcdn</span> <span class="o">=</span> <span class="n">dn</span>
     282                        <span class="k">for</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">Fcalcnames</span><span class="p">:</span>
     283                            <span class="k">if</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
     284                                <span class="n">Fcdn</span> <span class="o">=</span> <span class="n">dm</span>
    285285                                <span class="n">FcalcPresent</span> <span class="o">=</span> <span class="bp">True</span>
    286286                                <span class="k">break</span>
    287                         <span class="k">for</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">Fsignames</span><span class="p">:</span>
    288                             <span class="k">if</span> <span class="n">dn</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
    289                                 <span class="n">Fsdn</span> <span class="o">=</span> <span class="n">dn</span>
     287                        <span class="k">for</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">Fsignames</span><span class="p">:</span>
     288                            <span class="k">if</span> <span class="n">dm</span> <span class="ow">in</span> <span class="n">itemkeys</span><span class="p">:</span>
     289                                <span class="n">Fsdn</span> <span class="o">=</span> <span class="n">dm</span>
    290290                                <span class="k">break</span>
    291291                        <span class="k">break</span>
    … …  
    308308                <span class="n">HKL</span> <span class="o">=</span> <span class="p">[]</span>
    309309                <span class="k">try</span><span class="p">:</span>
    310                     <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">hklitems</span><span class="p">[</span><span class="n">dnIndex</span><span class="p">]:</span> <span class="c"># &#39;_refln[._]index_[hkl]&#39;</span>
     310                    <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="n">hklitems</span><span class="p">[</span><span class="n">dnIndex</span><span class="p">][:</span><span class="mi">3</span><span class="o">+</span><span class="n">im</span><span class="p">]:</span> <span class="c"># &#39;_refln[._]index_[hkl]&#39;</span>
    311311                        <span class="n">num</span> <span class="o">=</span> <span class="n">itemkeys</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="n">i</span><span class="p">)</span>
    312312                        <span class="k">try</span><span class="p">:</span>
    … …  
    367367                    <span class="k">continue</span> <span class="c"># skip over incompletely parsed reflections</span>
    368368                <span class="bp">self</span><span class="o">.</span><span class="n">RefDict</span><span class="p">[</span><span class="s">&#39;RefList&#39;</span><span class="p">]</span><span class="o">.</span><span class="n">append</span><span class="p">(</span><span class="n">ref</span><span class="p">)</span>
    369                 <span class="bp">self</span><span class="o">.</span><span class="n">RefDict</span><span class="p">[</span><span class="s">&#39;FF&#39;</span><span class="p">]</span><span class="o">.</span><span class="n">append</span><span class="p">({})</span>
     369<span class="c">#                self.RefDict[&#39;FF&#39;].append({})</span>
    370370            <span class="bp">self</span><span class="o">.</span><span class="n">RefDict</span><span class="p">[</span><span class="s">&#39;RefList&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">RefDict</span><span class="p">[</span><span class="s">&#39;RefList&#39;</span><span class="p">])</span>
    371371            <span class="bp">self</span><span class="o">.</span><span class="n">errors</span> <span class="o">=</span> <span class="s">&#39;Error during reading of dataset parameters&#39;</span>
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