Changeset 1709 for sphinxdocs/build/html/_modules/G2export_shelx.html
- Timestamp:
- Mar 14, 2015 5:35:03 PM (8 years ago)
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sphinxdocs/build/html/_modules/G2export_shelx.html
r1513 r1709 52 52 <span class="c"># -*- coding: utf-8 -*-</span> 53 53 <span class="c">########### SVN repository information ###################</span> 54 <span class="c"># $Date: 2014- 03-24 17:22:41 -0500 (Mon, 24 Mar2014) $</span>55 <span class="c"># $Author: toby$</span>56 <span class="c"># $Revision: 1 261$</span>57 <span class="c"># $URL: https://subversion.x or.aps.anl.gov/pyGSAS/trunk/exports/G2export_shelx.py $</span>58 <span class="c"># $Id: G2export_shelx.py 1 261 2014-03-24 22:22:41Z toby$</span>54 <span class="c"># $Date: 2014-12-26 21:08:45 -0600 (Fri, 26 Dec 2014) $</span> 55 <span class="c"># $Author: vondreele $</span> 56 <span class="c"># $Revision: 1618 $</span> 57 <span class="c"># $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/exports/G2export_shelx.py $</span> 58 <span class="c"># $Id: G2export_shelx.py 1618 2014-12-27 03:08:45Z vondreele $</span> 59 59 <span class="c">########### SVN repository information ###################</span> 60 60 <span class="sd">'''</span> … … 68 68 <span class="kn">import</span> <span class="nn">os.path</span> 69 69 <span class="kn">import</span> <span class="nn">GSASIIpath</span> 70 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">"$Revision: 1 261$"</span><span class="p">)</span>70 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">"$Revision: 1618 $"</span><span class="p">)</span> 71 71 <span class="kn">import</span> <span class="nn">GSASIIIO</span> <span class="kn">as</span> <span class="nn">G2IO</span> 72 72 <span class="kn">import</span> <span class="nn">GSASIIstrIO</span> <span class="kn">as</span> <span class="nn">G2stIO</span> … … 117 117 <span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">"LATT "</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">lattnum</span><span class="p">))</span> 118 118 <span class="c"># generate symmetry operations not including centering and center of symmetry</span> 119 <span class="k">for</span> <span class="n"> M</span><span class="p">,</span><span class="n">T</span> <span class="ow">in</span> <span class="n">phasedict</span><span class="p">[</span><span class="s">'General'</span><span class="p">][</span><span class="s">'SGData'</span><span class="p">][</span><span class="s">'SGOps'</span><span class="p">]:</span>120 <span class="n">sym</span> <span class="o">=</span> <span class="n">G2spc</span><span class="o">.</span><span class="n">MT2text</span><span class="p">(</span><span class="n"> M</span><span class="p">,</span><span class="n">T</span><span class="p">)</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s">" ,"</span><span class="p">,</span><span class="s">", "</span><span class="p">)</span>119 <span class="k">for</span> <span class="n">Opr</span> <span class="ow">in</span> <span class="n">phasedict</span><span class="p">[</span><span class="s">'General'</span><span class="p">][</span><span class="s">'SGData'</span><span class="p">][</span><span class="s">'SGOps'</span><span class="p">]:</span> 120 <span class="n">sym</span> <span class="o">=</span> <span class="n">G2spc</span><span class="o">.</span><span class="n">MT2text</span><span class="p">(</span><span class="n">Opr</span><span class="p">)</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s">" ,"</span><span class="p">,</span><span class="s">", "</span><span class="p">)</span> 121 121 <span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">'SYMM '</span><span class="o">+</span><span class="n">G2IO</span><span class="o">.</span><span class="n">trim</span><span class="p">(</span><span class="n">sym</span><span class="p">))</span> 122 122 <span class="c"># scan through atom types, count the number of times that each element occurs</span>
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