Ignore:
Timestamp:
Oct 3, 2013 1:11:47 PM (12 years ago)
Author:
toby
Message:

cleanup plot & svn bugs; set missing keywords; CIF export done; update docs

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1 edited

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

    r957 r1077  
    5959<span class="sd">&#39;&#39;&#39;</span>
    6060<span class="c">########### SVN repository information ###################</span>
    61 <span class="c"># $Date: 2013-06-11 10:58:44 -0400 (Tue, 11 Jun 2013) $</span>
     61<span class="c"># $Date: 2013-10-01 15:40:19 -0500 (Tue, 01 Oct 2013) $</span>
    6262<span class="c"># $Author: vondreele $</span>
    63 <span class="c"># $Revision: 945 $</span>
     63<span class="c"># $Revision: 1073 $</span>
    6464<span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIpwd.py $</span>
    65 <span class="c"># $Id: GSASIIpwd.py 945 2013-06-11 14:58:44Z vondreele $</span>
     65<span class="c"># $Id: GSASIIpwd.py 1073 2013-10-01 20:40:19Z vondreele $</span>
    6666<span class="c">########### SVN repository information ###################</span>
    6767<span class="kn">import</span> <span class="nn">sys</span>
     
    7878
    7979<span class="kn">import</span> <span class="nn">GSASIIpath</span>
    80 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 945 $&quot;</span><span class="p">)</span>
     80<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1073 $&quot;</span><span class="p">)</span>
    8181<span class="kn">import</span> <span class="nn">GSASIIlattice</span> <span class="kn">as</span> <span class="nn">G2lat</span>
    8282<span class="kn">import</span> <span class="nn">GSASIIspc</span> <span class="kn">as</span> <span class="nn">G2spc</span>
     
    491491    <span class="k">return</span> <span class="n">widths</span><span class="p">,</span><span class="n">fmin</span><span class="p">,</span><span class="n">fmax</span>
    492492    </div>
    493 <div class="viewcode-block" id="getFWHM"><a class="viewcode-back" href="../GSASIIpwd.html#GSASIIpwd.getFWHM">[docs]</a><span class="k">def</span> <span class="nf">getFWHM</span><span class="p">(</span><span class="n">TTh</span><span class="p">,</span><span class="n">Inst</span><span class="p">):</span>
     493<div class="viewcode-block" id="getFWHM"><a class="viewcode-back" href="../GSASIIpwd.html#GSASIIpwd.getFWHM">[docs]</a><span class="k">def</span> <span class="nf">getFWHM</span><span class="p">(</span><span class="n">pos</span><span class="p">,</span><span class="n">Inst</span><span class="p">):</span>
    494494    <span class="s">&#39;needs a doc string&#39;</span>
    495495    <span class="n">sig</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">Th</span><span class="p">,</span><span class="n">U</span><span class="p">,</span><span class="n">V</span><span class="p">,</span><span class="n">W</span><span class="p">:</span> <span class="mf">1.17741</span><span class="o">*</span><span class="n">math</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="nb">max</span><span class="p">(</span><span class="mf">0.001</span><span class="p">,</span><span class="n">U</span><span class="o">*</span><span class="n">tand</span><span class="p">(</span><span class="n">Th</span><span class="p">)</span><span class="o">**</span><span class="mi">2</span><span class="o">+</span><span class="n">V</span><span class="o">*</span><span class="n">tand</span><span class="p">(</span><span class="n">Th</span><span class="p">)</span><span class="o">+</span><span class="n">W</span><span class="p">))</span><span class="o">*</span><span class="n">math</span><span class="o">.</span><span class="n">pi</span><span class="o">/</span><span class="mf">180.</span>
     496    <span class="n">sigTOF</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">dsp</span><span class="p">,</span><span class="n">S0</span><span class="p">,</span><span class="n">S1</span><span class="p">,</span><span class="n">Sq</span><span class="p">:</span>  <span class="n">S0</span><span class="o">+</span><span class="n">S1</span><span class="o">*</span><span class="n">dsp</span><span class="o">**</span><span class="mi">2</span><span class="o">+</span><span class="n">Sq</span><span class="o">*</span><span class="n">dsp</span>
    496497    <span class="n">gam</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">Th</span><span class="p">,</span><span class="n">X</span><span class="p">,</span><span class="n">Y</span><span class="p">:</span> <span class="p">(</span><span class="n">X</span><span class="o">/</span><span class="n">cosd</span><span class="p">(</span><span class="n">Th</span><span class="p">)</span><span class="o">+</span><span class="n">Y</span><span class="o">*</span><span class="n">tand</span><span class="p">(</span><span class="n">Th</span><span class="p">))</span><span class="o">*</span><span class="n">math</span><span class="o">.</span><span class="n">pi</span><span class="o">/</span><span class="mf">180.</span>
    497     <span class="n">gamFW</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">s</span><span class="p">,</span><span class="n">g</span><span class="p">:</span> <span class="n">math</span><span class="o">.</span><span class="n">exp</span><span class="p">(</span><span class="n">math</span><span class="o">.</span><span class="n">log</span><span class="p">(</span><span class="n">s</span><span class="o">**</span><span class="mi">5</span><span class="o">+</span><span class="mf">2.69269</span><span class="o">*</span><span class="n">s</span><span class="o">**</span><span class="mi">4</span><span class="o">*</span><span class="n">g</span><span class="o">+</span><span class="mf">2.42843</span><span class="o">*</span><span class="n">s</span><span class="o">**</span><span class="mi">3</span><span class="o">*</span><span class="n">g</span><span class="o">**</span><span class="mi">2</span><span class="o">+</span><span class="mf">4.47163</span><span class="o">*</span><span class="n">s</span><span class="o">**</span><span class="mi">2</span><span class="o">*</span><span class="n">g</span><span class="o">**</span><span class="mi">3</span><span class="o">+</span><span class="mf">0.07842</span><span class="o">*</span><span class="n">s</span><span class="o">*</span><span class="n">g</span><span class="o">**</span><span class="mi">4</span><span class="o">+</span><span class="n">g</span><span class="o">**</span><span class="mi">5</span><span class="p">)</span><span class="o">/</span><span class="mf">5.</span><span class="p">)</span>
    498     <span class="n">s</span> <span class="o">=</span> <span class="n">sig</span><span class="p">(</span><span class="n">TTh</span><span class="o">/</span><span class="mf">2.</span><span class="p">,</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;U&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;V&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;W&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">])</span><span class="o">*</span><span class="mf">100.</span>
    499     <span class="n">g</span> <span class="o">=</span> <span class="n">gam</span><span class="p">(</span><span class="n">TTh</span><span class="o">/</span><span class="mf">2.</span><span class="p">,</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;X&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;Y&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">])</span><span class="o">*</span><span class="mf">100.</span>
    500     <span class="k">return</span> <span class="n">gamFW</span><span class="p">(</span><span class="n">g</span><span class="p">,</span><span class="n">s</span><span class="p">)</span>   
     498    <span class="n">gamTOF</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">dsp</span><span class="p">,</span><span class="n">X</span><span class="p">,</span><span class="n">Y</span><span class="p">:</span> <span class="n">X</span><span class="o">*</span><span class="n">dsp</span><span class="o">+</span><span class="n">Y</span><span class="o">*</span><span class="n">dsp</span><span class="o">**</span><span class="mi">2</span>
     499    <span class="k">if</span> <span class="s">&#39;C&#39;</span> <span class="ow">in</span> <span class="n">Inst</span><span class="p">[</span><span class="s">&#39;Type&#39;</span><span class="p">][</span><span class="mi">0</span><span class="p">]:</span>
     500        <span class="n">s</span> <span class="o">=</span> <span class="n">sig</span><span class="p">(</span><span class="n">pos</span><span class="o">/</span><span class="mf">2.</span><span class="p">,</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;U&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;V&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;W&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">])</span><span class="o">*</span><span class="mf">100.</span>
     501        <span class="n">g</span> <span class="o">=</span> <span class="n">gam</span><span class="p">(</span><span class="n">pos</span><span class="o">/</span><span class="mf">2.</span><span class="p">,</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;X&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;Y&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">])</span><span class="o">*</span><span class="mf">100.</span>
     502    <span class="k">else</span><span class="p">:</span>
     503        <span class="n">dsp</span> <span class="o">=</span> <span class="n">pos</span><span class="o">/</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;difC&#39;</span><span class="p">][</span><span class="mi">0</span><span class="p">]</span>
     504        <span class="n">s</span> <span class="o">=</span> <span class="n">sigTOF</span><span class="p">(</span><span class="n">dsp</span><span class="p">,</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;sig-0&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;sig-1&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;sig-q&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">])</span>
     505        <span class="n">g</span> <span class="o">=</span> <span class="n">gamTOF</span><span class="p">(</span><span class="n">dsp</span><span class="p">,</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;X&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">],</span><span class="n">Inst</span><span class="p">[</span><span class="s">&#39;Y&#39;</span><span class="p">][</span><span class="mi">1</span><span class="p">])</span>
     506    <span class="k">return</span> <span class="n">getgamFW</span><span class="p">(</span><span class="n">g</span><span class="p">,</span><span class="n">s</span><span class="p">)</span>
     507    </div>
     508<div class="viewcode-block" id="getgamFW"><a class="viewcode-back" href="../GSASIIpwd.html#GSASIIpwd.getgamFW">[docs]</a><span class="k">def</span> <span class="nf">getgamFW</span><span class="p">(</span><span class="n">g</span><span class="p">,</span><span class="n">s</span><span class="p">):</span>
     509    <span class="s">&#39;needs a doc string&#39;</span>
     510    <span class="n">gamFW</span> <span class="o">=</span> <span class="k">lambda</span> <span class="n">s</span><span class="p">,</span><span class="n">g</span><span class="p">:</span> <span class="n">np</span><span class="o">.</span><span class="n">exp</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">log</span><span class="p">(</span><span class="n">s</span><span class="o">**</span><span class="mi">5</span><span class="o">+</span><span class="mf">2.69269</span><span class="o">*</span><span class="n">s</span><span class="o">**</span><span class="mi">4</span><span class="o">*</span><span class="n">g</span><span class="o">+</span><span class="mf">2.42843</span><span class="o">*</span><span class="n">s</span><span class="o">**</span><span class="mi">3</span><span class="o">*</span><span class="n">g</span><span class="o">**</span><span class="mi">2</span><span class="o">+</span><span class="mf">4.47163</span><span class="o">*</span><span class="n">s</span><span class="o">**</span><span class="mi">2</span><span class="o">*</span><span class="n">g</span><span class="o">**</span><span class="mi">3</span><span class="o">+</span><span class="mf">0.07842</span><span class="o">*</span><span class="n">s</span><span class="o">*</span><span class="n">g</span><span class="o">**</span><span class="mi">4</span><span class="o">+</span><span class="n">g</span><span class="o">**</span><span class="mi">5</span><span class="p">)</span><span class="o">/</span><span class="mf">5.</span><span class="p">)</span>
     511    <span class="k">return</span> <span class="n">gamFW</span><span class="p">(</span><span class="n">g</span><span class="p">,</span><span class="n">s</span><span class="p">)</span>
    501512                </div>
    502513<div class="viewcode-block" id="getFCJVoigt"><a class="viewcode-back" href="../GSASIIpwd.html#GSASIIpwd.getFCJVoigt">[docs]</a><span class="k">def</span> <span class="nf">getFCJVoigt</span><span class="p">(</span><span class="n">pos</span><span class="p">,</span><span class="n">intens</span><span class="p">,</span><span class="n">sig</span><span class="p">,</span><span class="n">gam</span><span class="p">,</span><span class="n">shl</span><span class="p">,</span><span class="n">xdata</span><span class="p">):</span>   
     
    535546            <span class="k">break</span>
    536547    <span class="k">if</span> <span class="n">bakType</span> <span class="ow">in</span> <span class="p">[</span><span class="s">&#39;chebyschev&#39;</span><span class="p">,</span><span class="s">&#39;cosine&#39;</span><span class="p">]:</span>
    537         <span class="k">for</span> <span class="n">iBak</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">nBak</span><span class="p">):</span>   
     548        <span class="n">dt</span> <span class="o">=</span> <span class="n">xdata</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span><span class="o">-</span><span class="n">xdata</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>   
     549        <span class="k">for</span> <span class="n">iBak</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">nBak</span><span class="p">):</span>
    538550            <span class="n">key</span> <span class="o">=</span> <span class="n">pfx</span><span class="o">+</span><span class="s">&#39;Back:&#39;</span><span class="o">+</span><span class="nb">str</span><span class="p">(</span><span class="n">iBak</span><span class="p">)</span>
    539551            <span class="k">if</span> <span class="n">bakType</span> <span class="o">==</span> <span class="s">&#39;chebyschev&#39;</span><span class="p">:</span>
    540                 <span class="n">yb</span> <span class="o">+=</span> <span class="n">parmDict</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="o">*</span><span class="p">(</span><span class="n">xdata</span><span class="o">-</span><span class="n">xdata</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span><span class="o">**</span><span class="n">iBak</span>
     552                <span class="n">yb</span> <span class="o">+=</span> <span class="n">parmDict</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="o">*</span><span class="p">(</span><span class="mf">2.</span><span class="o">*</span><span class="p">(</span><span class="n">xdata</span><span class="o">-</span><span class="n">xdata</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span><span class="o">/</span><span class="n">dt</span><span class="o">-</span><span class="mf">1.</span><span class="p">)</span><span class="o">**</span><span class="n">iBak</span>
    541553            <span class="k">elif</span> <span class="n">bakType</span> <span class="o">==</span> <span class="s">&#39;cosine&#39;</span><span class="p">:</span>
    542554                <span class="n">yb</span> <span class="o">+=</span> <span class="n">parmDict</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="o">*</span><span class="n">npcosd</span><span class="p">(</span><span class="n">xdata</span><span class="o">*</span><span class="n">iBak</span><span class="p">)</span>
     
    620632
    621633    <span class="k">if</span> <span class="n">bakType</span> <span class="ow">in</span> <span class="p">[</span><span class="s">&#39;chebyschev&#39;</span><span class="p">,</span><span class="s">&#39;cosine&#39;</span><span class="p">]:</span>
     634        <span class="n">dt</span> <span class="o">=</span> <span class="n">xdata</span><span class="p">[</span><span class="o">-</span><span class="mi">1</span><span class="p">]</span><span class="o">-</span><span class="n">xdata</span><span class="p">[</span><span class="mi">0</span><span class="p">]</span>   
    622635        <span class="k">for</span> <span class="n">iBak</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">nBak</span><span class="p">):</span>   
    623636            <span class="k">if</span> <span class="n">bakType</span> <span class="o">==</span> <span class="s">&#39;chebyschev&#39;</span><span class="p">:</span>
    624                 <span class="n">dydb</span><span class="p">[</span><span class="n">iBak</span><span class="p">]</span> <span class="o">=</span> <span class="p">(</span><span class="n">xdata</span><span class="o">-</span><span class="n">xdata</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span><span class="o">**</span><span class="n">iBak</span>
     637                <span class="n">dydb</span><span class="p">[</span><span class="n">iBak</span><span class="p">]</span> <span class="o">=</span> <span class="p">(</span><span class="mf">2.</span><span class="o">*</span><span class="p">(</span><span class="n">xdata</span><span class="o">-</span><span class="n">xdata</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span><span class="o">/</span><span class="n">dt</span><span class="o">-</span><span class="mf">1.</span><span class="p">)</span><span class="o">**</span><span class="n">iBak</span>
    625638            <span class="k">elif</span> <span class="n">bakType</span> <span class="o">==</span> <span class="s">&#39;cosine&#39;</span><span class="p">:</span>
    626639                <span class="n">dydb</span><span class="p">[</span><span class="n">iBak</span><span class="p">]</span> <span class="o">=</span> <span class="n">npcosd</span><span class="p">(</span><span class="n">xdata</span><span class="o">*</span><span class="n">iBak</span><span class="p">)</span>
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