Ignore:
Timestamp:
Apr 23, 2014 5:11:13 PM (11 years ago)
Author:
toby
Message:

Start on parametric fitting; Time for new manual; fix minor formatting

File:
1 edited

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  • TabularUnified trunk/sphinxdocs/build/html/_modules/G2export_map.html

    r1168 r1298  
    5454<span class="c"># -*- coding: utf-8 -*-</span>
    5555<span class="c">########### SVN repository information ###################</span>
    56 <span class="c"># $Date: 2013-10-25 14:24:22 -0500 (Fri, 25 Oct 2013) $</span>
     56<span class="c"># $Date: 2014-03-24 17:22:41 -0500 (Mon, 24 Mar 2014) $</span>
    5757<span class="c"># $Author: toby $</span>
    58 <span class="c"># $Revision: 1123 $</span>
     58<span class="c"># $Revision: 1261 $</span>
    5959<span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/exports/G2export_map.py $</span>
    60 <span class="c"># $Id: G2export_map.py 1123 2013-10-25 19:24:22Z toby $</span>
     60<span class="c"># $Id: G2export_map.py 1261 2014-03-24 22:22:41Z toby $</span>
    6161<span class="c">########### SVN repository information ###################</span>
    6262<span class="sd">&#39;&#39;&#39;</span>
     
    7373<span class="kn">import</span> <span class="nn">GSASIIpath</span>
    7474<span class="kn">import</span> <span class="nn">numpy</span> <span class="kn">as</span> <span class="nn">np</span>
    75 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1123 $&quot;</span><span class="p">)</span>
     75<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1261 $&quot;</span><span class="p">)</span>
    7676<span class="kn">import</span> <span class="nn">GSASIIIO</span> <span class="kn">as</span> <span class="nn">G2IO</span>
    7777<span class="c">#import GSASIIgrid as G2gd</span>
     
    105105        <span class="c"># load all of the tree into a set of dicts</span>
    106106        <span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
    107         <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">(</span> <span class="c"># set export parameters</span>
    108             <span class="n">AskFile</span><span class="o">=</span><span class="bp">True</span>          <span class="c"># prompt the user for a file name</span>
    109             <span class="p">):</span> <span class="k">return</span>
     107        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">():</span> <span class="k">return</span>  <span class="c"># set export parameters, get file name</span>
     108        <span class="n">filename</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">filename</span>
    110109        <span class="k">for</span> <span class="n">phasenam</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">phasenam</span><span class="p">:</span>
    111110            <span class="n">phasedict</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Phases</span><span class="p">[</span><span class="n">phasenam</span><span class="p">]</span> <span class="c"># pointer to current phase info            </span>
    112111            <span class="n">rho</span> <span class="o">=</span> <span class="n">phasedict</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;Map&#39;</span><span class="p">]</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&#39;rho&#39;</span><span class="p">,[])</span>
    113112            <span class="k">if</span> <span class="ow">not</span> <span class="nb">len</span><span class="p">(</span><span class="n">rho</span><span class="p">):</span>
    114                 <span class="k">return</span>
    115             <span class="k">print</span> <span class="bp">self</span><span class="o">.</span><span class="n">filename</span>
    116             <span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">filename</span><span class="p">)</span>
     113                <span class="k">print</span> <span class="s">&quot;There is no map for phase &quot;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span>
     114                <span class="k">continue</span>
     115            <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">phasenam</span><span class="p">)</span> <span class="o">&gt;</span> <span class="mi">1</span><span class="p">:</span> <span class="c"># if more than one filename is written, add a phase # -- not in use yet</span>
     116                <span class="n">i</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Phases</span><span class="p">[</span><span class="n">phasenam</span><span class="p">][</span><span class="s">&#39;pId&#39;</span><span class="p">]</span>
     117                <span class="bp">self</span><span class="o">.</span><span class="n">filename</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">splitext</span><span class="p">(</span><span class="n">filename</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span> <span class="o">+</span> <span class="s">&quot;_&quot;</span> <span class="o">+</span> <span class="n">mapData</span><span class="p">[</span><span class="s">&#39;MapType&#39;</span><span class="p">]</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="n">i</span><span class="p">)</span> <span class="o">+</span> <span class="bp">self</span><span class="o">.</span><span class="n">extension</span>
     118            <span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">()</span>
    117119            <span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="s">&quot;Map of Phase &quot;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">&quot; from &quot;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">G2frame</span><span class="o">.</span><span class="n">GSASprojectfile</span><span class="p">))</span>
    118120            <span class="c"># get cell parameters &amp; print them</span>
     
    126128                    <span class="k">for</span> <span class="n">k</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">nz</span><span class="p">):</span>
    127129                        <span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="nb">str</span><span class="p">(</span><span class="n">rho</span><span class="p">[</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">]))</span>
    128             <span class="k">print</span><span class="p">(</span><span class="s">&#39;map from Phase &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">&#39; written to file &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">filename</span><span class="p">))</span>
    129130            <span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
    130             <span class="k">return</span>
     131            <span class="k">print</span><span class="p">(</span><span class="s">&#39;map from Phase &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">&#39; written to file &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullpath</span><span class="p">))</span>
    131132</div></div>
    132133<div class="viewcode-block" id="ExportMapCCP4"><a class="viewcode-back" href="../exports.html#G2export_map.ExportMapCCP4">[docs]</a><span class="k">class</span> <span class="nc">ExportMapCCP4</span><span class="p">(</span><span class="n">G2IO</span><span class="o">.</span><span class="n">ExportBaseclass</span><span class="p">):</span>
     
    146147
    147148    <span class="c"># Tools for file writing. </span>
    148 <div class="viewcode-block" id="ExportMapCCP4.OpenFile"><a class="viewcode-back" href="../exports.html#G2export_map.ExportMapCCP4.OpenFile">[docs]</a>    <span class="k">def</span> <span class="nf">OpenFile</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">fil</span><span class="o">=</span><span class="bp">None</span><span class="p">):</span>
    149         <span class="sd">&#39;&#39;&#39;Open the output file as binary</span>
    150 
    151 <span class="sd">        :param str fil: The name of the file to open. If None (default)</span>
    152 <span class="sd">          the name defaults to self.filename.</span>
    153 <span class="sd">        :returns: the file object opened by the routine which is also</span>
    154 <span class="sd">          saved as self.fp</span>
    155 <span class="sd">        &#39;&#39;&#39;</span>
    156         <span class="k">if</span> <span class="ow">not</span> <span class="n">fil</span><span class="p">:</span>
    157             <span class="n">fil</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">filename</span>
    158         <span class="bp">self</span><span class="o">.</span><span class="n">fp</span> <span class="o">=</span> <span class="nb">open</span><span class="p">(</span><span class="n">fil</span><span class="p">,</span><span class="s">&#39;wb&#39;</span><span class="p">)</span>
    159         <span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">fp</span>
    160         </div>
    161149    <span class="k">def</span> <span class="nf">Write</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span><span class="n">data</span><span class="p">,</span><span class="n">dtype</span><span class="p">):</span>
    162150        <span class="kn">import</span> <span class="nn">struct</span>
     
    174162        <span class="c"># load all of the tree into a set of dicts</span>
    175163        <span class="bp">self</span><span class="o">.</span><span class="n">loadTree</span><span class="p">()</span>
    176         <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">(</span> <span class="c"># set export parameters</span>
    177             <span class="n">AskFile</span><span class="o">=</span><span class="bp">False</span>     <span class="c"># I&#39;ll make the file name</span>
    178             <span class="p">):</span> <span class="k">return</span>
     164        <span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">ExportSelect</span><span class="p">():</span> <span class="k">return</span>  <span class="c"># set export parameters, get file name</span>
     165        <span class="n">filename</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">filename</span>
    179166        <span class="k">for</span> <span class="n">phasenam</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">phasenam</span><span class="p">:</span>
    180167            <span class="n">phasedict</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Phases</span><span class="p">[</span><span class="n">phasenam</span><span class="p">]</span> <span class="c"># pointer to current phase info </span>
     
    183170           
    184171            <span class="k">if</span> <span class="ow">not</span> <span class="nb">len</span><span class="p">(</span><span class="n">rho</span><span class="p">):</span>
    185                 <span class="k">return</span>
     172                <span class="k">print</span> <span class="s">&quot;There is no map for phase &quot;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span>
     173                <span class="k">continue</span>
     174            <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">phasenam</span><span class="p">)</span> <span class="o">&gt;</span> <span class="mi">1</span><span class="p">:</span> <span class="c"># if more than one filename is written, add a phase # -- not in use yet</span>
     175                <span class="n">i</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">Phases</span><span class="p">[</span><span class="n">phasenam</span><span class="p">][</span><span class="s">&#39;pId&#39;</span><span class="p">]</span>
     176                <span class="bp">self</span><span class="o">.</span><span class="n">filename</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">splitext</span><span class="p">(</span><span class="n">filename</span><span class="p">)[</span><span class="mi">1</span><span class="p">]</span> <span class="o">+</span> <span class="s">&quot;_&quot;</span> <span class="o">+</span> <span class="n">mapData</span><span class="p">[</span><span class="s">&#39;MapType&#39;</span><span class="p">]</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="n">i</span><span class="p">)</span> <span class="o">+</span> <span class="bp">self</span><span class="o">.</span><span class="n">extension</span>
    186177            <span class="n">cell</span> <span class="o">=</span> <span class="n">phasedict</span><span class="p">[</span><span class="s">&#39;General&#39;</span><span class="p">][</span><span class="s">&#39;Cell&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">:</span><span class="mi">7</span><span class="p">]</span>
    187178            <span class="n">nx</span><span class="p">,</span><span class="n">ny</span><span class="p">,</span><span class="n">nz</span> <span class="o">=</span> <span class="n">rho</span><span class="o">.</span><span class="n">shape</span>
    188             <span class="n">filename</span><span class="p">,</span><span class="n">ext</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">splitext</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">filename</span><span class="p">)</span>
    189             <span class="bp">self</span><span class="o">.</span><span class="n">filename</span> <span class="o">=</span> <span class="n">filename</span><span class="o">+</span><span class="s">&#39;_&#39;</span><span class="o">+</span><span class="n">phasenam</span><span class="o">+</span><span class="s">&#39;_&#39;</span><span class="o">+</span><span class="n">mapData</span><span class="p">[</span><span class="s">&#39;MapType&#39;</span><span class="p">]</span><span class="o">+</span><span class="n">ext</span>
    190             <span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">filename</span><span class="p">)</span>
     179            <span class="bp">self</span><span class="o">.</span><span class="n">OpenFile</span><span class="p">(</span><span class="n">mode</span><span class="o">=</span><span class="s">&#39;wb&#39;</span><span class="p">)</span>
    191180            <span class="k">for</span> <span class="n">n</span> <span class="ow">in</span> <span class="n">rho</span><span class="o">.</span><span class="n">shape</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="s">&#39;i&#39;</span><span class="p">)</span>  <span class="c">#nX,nY,nZ</span>
    192181            <span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="mi">2</span><span class="p">,</span><span class="s">&#39;i&#39;</span><span class="p">)</span>           <span class="c">#mode=2 float map</span>
     
    208197            <span class="k">for</span> <span class="n">x</span> <span class="ow">in</span> <span class="n">rho</span><span class="o">.</span><span class="n">flatten</span><span class="p">(</span><span class="s">&#39;F&#39;</span><span class="p">):</span>
    209198                <span class="bp">self</span><span class="o">.</span><span class="n">Write</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="s">&#39;f&#39;</span><span class="p">)</span>
    210             <span class="k">print</span><span class="p">(</span><span class="s">&#39;map from Phase &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">&#39; written to file &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">filename</span><span class="p">))</span>
    211199            <span class="bp">self</span><span class="o">.</span><span class="n">CloseFile</span><span class="p">()</span>
    212             <span class="k">return</span></div></div>
     200            <span class="k">print</span><span class="p">(</span><span class="s">&#39;map from Phase &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">phasenam</span><span class="p">)</span><span class="o">+</span><span class="s">&#39; written to file &#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">fullpath</span><span class="p">))</span></div></div>
    213201</pre></div>
    214202
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