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/G2phase_CIF.html

    r1513 r1832  
    5151<span class="c"># -*- coding: utf-8 -*-</span>
    5252<span class="c">########### SVN repository information ###################</span>
    53 <span class="c"># $Date: 2013-12-16 10:43:01 -0600 (Mon, 16 Dec 2013) $</span>
    54 <span class="c"># $Author: toby $</span>
    55 <span class="c"># $Revision: 1168 $</span>
    56 <span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/imports/G2phase_CIF.py $</span>
    57 <span class="c"># $Id: G2phase_CIF.py 1168 2013-12-16 16:43:01Z toby $</span>
     53<span class="c"># $Date: 2015-03-25 15:42:15 -0500 (Wed, 25 Mar 2015) $</span>
     54<span class="c"># $Author: vondreele $</span>
     55<span class="c"># $Revision: 1762 $</span>
     56<span class="c"># $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/imports/G2phase_CIF.py $</span>
     57<span class="c"># $Id: G2phase_CIF.py 1762 2015-03-25 20:42:15Z vondreele $</span>
    5858<span class="c">########### SVN repository information ###################</span>
    5959<span class="sd">&#39;&#39;&#39;</span>
    … …  
    8080<span class="kn">import</span> <span class="nn">GSASIIpy3</span> <span class="kn">as</span> <span class="nn">G2p3</span>
    8181<span class="kn">import</span> <span class="nn">GSASIIpath</span>
    82 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1168 $&quot;</span><span class="p">)</span>
     82<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1762 $&quot;</span><span class="p">)</span>
    8383<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>
    8484
    … …  
    106106            <span class="s">&#39;_cell_length_a&#39;</span><span class="p">,</span><span class="s">&#39;_cell_length_b&#39;</span><span class="p">,</span><span class="s">&#39;_cell_length_c&#39;</span><span class="p">,</span>
    107107            <span class="s">&#39;_cell_angle_alpha&#39;</span><span class="p">,</span><span class="s">&#39;_cell_angle_beta&#39;</span><span class="p">,</span><span class="s">&#39;_cell_angle_gamma&#39;</span><span class="p">,)</span>
     108        <span class="n">cellwaveitems</span> <span class="o">=</span> <span class="p">(</span>
     109            <span class="s">&#39;_cell_wave_vector_seq_id&#39;</span><span class="p">,</span>
     110            <span class="s">&#39;_cell_wave_vector_x&#39;</span><span class="p">,</span><span class="s">&#39;_cell_wave_vector_y&#39;</span><span class="p">,</span><span class="s">&#39;_cell_wave_vector_z&#39;</span><span class="p">)</span>
    108111        <span class="n">reqitems</span> <span class="o">=</span> <span class="p">(</span>
    109112             <span class="s">&#39;_atom_site_fract_x&#39;</span><span class="p">,</span>
    … …  
    179182                <span class="n">blk</span> <span class="o">=</span> <span class="n">cf</span><span class="p">[</span><span class="n">str_blklist</span><span class="p">[</span><span class="n">selblk</span><span class="p">]]</span>
    180183                <span class="n">E</span> <span class="o">=</span> <span class="bp">True</span>
     184                <span class="n">Super</span> <span class="o">=</span> <span class="bp">False</span>
    181185                <span class="n">SpGrp</span> <span class="o">=</span> <span class="n">blk</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&quot;_symmetry_space_group_name_H-M&quot;</span><span class="p">,</span><span class="s">&#39;&#39;</span><span class="p">)</span>
    182186                <span class="k">if</span> <span class="ow">not</span> <span class="n">SpGrp</span><span class="p">:</span>
    183187                    <span class="n">SpGrp</span> <span class="o">=</span> <span class="n">blk</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&quot;_space_group_name_H-M_alt&quot;</span><span class="p">,</span><span class="s">&#39;&#39;</span><span class="p">)</span>
     188                <span class="k">if</span> <span class="ow">not</span> <span class="n">SpGrp</span><span class="p">:</span>
     189                    <span class="n">sspgrp</span> <span class="o">=</span> <span class="n">blk</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&quot;_space_group_ssg_name&quot;</span><span class="p">,</span><span class="s">&#39;&#39;</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>
     190                    <span class="n">SpGrp</span> <span class="o">=</span> <span class="n">sspgrp</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>
     191                    <span class="n">SuperSg</span> <span class="o">=</span> <span class="s">&#39;(&#39;</span><span class="o">+</span><span class="n">sspgrp</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s">&#39;</span><span class="se">\\</span><span class="s">&#39;</span><span class="p">,</span><span class="s">&#39;&#39;</span><span class="p">)</span>
     192                    <span class="n">Super</span> <span class="o">=</span> <span class="bp">True</span>
     193                    <span class="n">SuperVec</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="o">.</span><span class="mi">1</span><span class="p">],</span><span class="bp">False</span><span class="p">,</span><span class="mi">4</span><span class="p">]</span>
    184194                <span class="c"># try normalizing the space group, to see if we can pick the space group out of a table</span>
    185195                <span class="n">SpGrpNorm</span> <span class="o">=</span> <span class="n">G2spc</span><span class="o">.</span><span class="n">StandardizeSpcName</span><span class="p">(</span><span class="n">SpGrp</span><span class="p">)</span>
    … …  
    287297                    <span class="n">name</span> <span class="o">=</span> <span class="n">blknm</span>
    288298                <span class="bp">self</span><span class="o">.</span><span class="n">Phase</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;Name&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">name</span><span class="o">.</span><span class="n">strip</span><span class="p">()[:</span><span class="mi">20</span><span class="p">]</span>
     299                <span class="bp">self</span><span class="o">.</span><span class="n">Phase</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;Super&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">Super</span>
     300                <span class="k">if</span> <span class="n">Super</span><span class="p">:</span>
     301                    <span class="bp">self</span><span class="o">.</span><span class="n">Phase</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;Type&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="s">&#39;modulated&#39;</span>
     302                    <span class="bp">self</span><span class="o">.</span><span class="n">Phase</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;SuperVec&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">SuperVec</span>
     303                    <span class="bp">self</span><span class="o">.</span><span class="n">Phase</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;SuperSg&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">SuperSg</span>
     304                    <span class="bp">self</span><span class="o">.</span><span class="n">Phase</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;SSGData&#39;</span><span class="p">]</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">SuperSg</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span>
    289305                <span class="k">if</span> <span class="ow">not</span> <span class="bp">self</span><span class="o">.</span><span class="n">isodistort_warnings</span><span class="p">:</span>
    290306                    <span class="k">if</span> <span class="n">blk</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&#39;_iso_displacivemode_label&#39;</span><span class="p">)</span> <span class="ow">or</span> <span class="n">blk</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&#39;_iso_occupancymode_label&#39;</span><span class="p">):</span>
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