Ignore:
Timestamp:
Oct 10, 2015 9:59:34 PM (7 years ago)
Author:
toby
Message:

rebuild docs

File:
1 edited

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  • sphinxdocs/build/html/_modules/GSASIIstrMain.html

    r1832 r1998  
    5656<span class="sd">&#39;&#39;&#39;</span>
    5757<span class="c">########### SVN repository information ###################</span>
    58 <span class="c"># $Date: 2015-04-29 12:22:48 -0500 (Wed, 29 Apr 2015) $</span>
    59 <span class="c"># $Author: toby $</span>
    60 <span class="c"># $Revision: 1819 $</span>
     58<span class="c"># $Date: 2015-06-18 13:25:47 -0500 (Thu, 18 Jun 2015) $</span>
     59<span class="c"># $Author: vondreele $</span>
     60<span class="c"># $Revision: 1896 $</span>
    6161<span class="c"># $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/GSASIIstrMain.py $</span>
    62 <span class="c"># $Id: GSASIIstrMain.py 1819 2015-04-29 17:22:48Z toby $</span>
     62<span class="c"># $Id: GSASIIstrMain.py 1896 2015-06-18 18:25:47Z vondreele $</span>
    6363<span class="c">########### SVN repository information ###################</span>
    6464<span class="kn">import</span> <span class="nn">sys</span>
    … …  
    7575<span class="kn">import</span> <span class="nn">scipy.optimize</span> <span class="kn">as</span> <span class="nn">so</span>
    7676<span class="kn">import</span> <span class="nn">GSASIIpath</span>
    77 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1819 $&quot;</span><span class="p">)</span>
     77<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 1896 $&quot;</span><span class="p">)</span>
    7878<span class="kn">import</span> <span class="nn">GSASIIlattice</span> <span class="kn">as</span> <span class="nn">G2lat</span>
    7979<span class="kn">import</span> <span class="nn">GSASIIspc</span> <span class="kn">as</span> <span class="nn">G2spc</span>
    … …  
    214214    <span class="n">calcControls</span><span class="p">[</span><span class="s">&#39;maxSSwave&#39;</span><span class="p">]</span> <span class="o">=</span> <span class="n">maxSSwave</span>
    215215    <span class="n">hapVary</span><span class="p">,</span><span class="n">hapDict</span><span class="p">,</span><span class="n">controlDict</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">GetHistogramPhaseData</span><span class="p">(</span><span class="n">Phases</span><span class="p">,</span><span class="n">Histograms</span><span class="p">,</span><span class="n">pFile</span><span class="o">=</span><span class="n">printFile</span><span class="p">)</span>
     216    <span class="n">TwConstr</span><span class="p">,</span><span class="n">TwFixed</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">makeTwinFrConstr</span><span class="p">(</span><span class="n">Phases</span><span class="p">,</span><span class="n">Histograms</span><span class="p">,</span><span class="n">hapVary</span><span class="p">)</span>
     217    <span class="n">constrDict</span> <span class="o">+=</span> <span class="n">TwConstr</span>
     218    <span class="n">fixedList</span> <span class="o">+=</span> <span class="n">TwFixed</span>
    216219    <span class="n">calcControls</span><span class="o">.</span><span class="n">update</span><span class="p">(</span><span class="n">controlDict</span><span class="p">)</span>
    217220    <span class="n">histVary</span><span class="p">,</span><span class="n">histDict</span><span class="p">,</span><span class="n">controlDict</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">GetHistogramData</span><span class="p">(</span><span class="n">Histograms</span><span class="p">,</span><span class="n">pFile</span><span class="o">=</span><span class="n">printFile</span><span class="p">)</span>
    … …  
    258261        <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetRigidBodyModels</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">rigidbodyDict</span><span class="p">,</span><span class="n">printFile</span><span class="p">)</span>
    259262        <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetPhaseData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">rbIds</span><span class="p">,</span><span class="n">covData</span><span class="p">,</span><span class="n">restraintDict</span><span class="p">,</span><span class="n">printFile</span><span class="p">)</span>
    260         <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramPhaseData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">Histograms</span><span class="p">,</span><span class="n">pFile</span><span class="o">=</span><span class="n">printFile</span><span class="p">)</span>
    261         <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Histograms</span><span class="p">,</span><span class="n">pFile</span><span class="o">=</span><span class="n">printFile</span><span class="p">)</span>
     263        <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramPhaseData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">Histograms</span><span class="p">,</span><span class="n">calcControls</span><span class="p">[</span><span class="s">&#39;FFtables&#39;</span><span class="p">],</span><span class="n">pFile</span><span class="o">=</span><span class="n">printFile</span><span class="p">)</span>
     264        <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Histograms</span><span class="p">,</span><span class="n">calcControls</span><span class="p">[</span><span class="s">&#39;FFtables&#39;</span><span class="p">],</span><span class="n">pFile</span><span class="o">=</span><span class="n">printFile</span><span class="p">)</span>
    262265        <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetUsedHistogramsAndPhases</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">,</span><span class="n">Histograms</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">rigidbodyDict</span><span class="p">,</span><span class="n">covData</span><span class="p">)</span>
    263266        <span class="n">printFile</span><span class="o">.</span><span class="n">close</span><span class="p">()</span>
    … …  
    275278        <span class="n">cPickle</span><span class="o">.</span><span class="n">dump</span><span class="p">(</span><span class="n">result</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">fl</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
    276279        <span class="n">cPickle</span><span class="o">.</span><span class="n">dump</span><span class="p">([</span><span class="n">Histograms</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">restraintDict</span><span class="p">,</span><span class="n">rigidbodyDict</span><span class="p">],</span><span class="n">fl</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
    277         <span class="n">cPickle</span><span class="o">.</span><span class="n">dump</span><span class="p">([</span><span class="n">G2mv</span><span class="o">.</span><span class="n">dependentParmList</span><span class="p">,</span><span class="n">G2mv</span><span class="o">.</span><span class="n">arrayList</span><span class="p">,</span><span class="n">G2mv</span><span class="o">.</span><span class="n">invarrayList</span><span class="p">,</span>
    278             <span class="n">G2mv</span><span class="o">.</span><span class="n">indParmList</span><span class="p">,</span><span class="n">G2mv</span><span class="o">.</span><span class="n">invarrayList</span><span class="p">],</span><span class="n">fl</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
     280        <span class="n">cPickle</span><span class="o">.</span><span class="n">dump</span><span class="p">([</span><span class="n">constrDict</span><span class="p">,</span><span class="n">fixedList</span><span class="p">],</span><span class="n">fl</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
    279281        <span class="n">cPickle</span><span class="o">.</span><span class="n">dump</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">fl</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
    280282        <span class="n">cPickle</span><span class="o">.</span><span class="n">dump</span><span class="p">(</span><span class="n">varyList</span><span class="p">,</span><span class="n">fl</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
    … …  
    282284        <span class="n">cPickle</span><span class="o">.</span><span class="n">dump</span><span class="p">(</span><span class="n">pawleyLookup</span><span class="p">,</span><span class="n">fl</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
    283285        <span class="n">fl</span><span class="o">.</span><span class="n">close</span><span class="p">()</span>
    284 
    285286    <span class="k">if</span> <span class="n">dlg</span><span class="p">:</span>
    286287        <span class="k">return</span> <span class="bp">True</span><span class="p">,</span><span class="n">Rvals</span><span class="p">[</span><span class="s">&#39;Rwp&#39;</span><span class="p">]</span>
    … …  
    311312    <span class="n">rbIds</span> <span class="o">=</span> <span class="n">rigidbodyDict</span><span class="o">.</span><span class="n">get</span><span class="p">(</span><span class="s">&#39;RBIds&#39;</span><span class="p">,{</span><span class="s">&#39;Vector&#39;</span><span class="p">:[],</span><span class="s">&#39;Residue&#39;</span><span class="p">:[]})</span>
    312313    <span class="n">rbVary</span><span class="p">,</span><span class="n">rbDict</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">GetRigidBodyModels</span><span class="p">(</span><span class="n">rigidbodyDict</span><span class="p">,</span><span class="n">pFile</span><span class="o">=</span><span class="n">printFile</span><span class="p">)</span>
    313     <span class="n">Natoms</span><span class="p">,</span><span class="n">atomIndx</span><span class="p">,</span><span class="n">phaseVary</span><span class="p">,</span><span class="n">phaseDict</span><span class="p">,</span><span class="n">pawleyLookup</span><span class="p">,</span><span class="n">FFtables</span><span class="p">,</span><span class="n">BLtables</span><span class="p">,</span><span class="n">maxSSwave</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">GetPhaseData</span><span class="p">(</span><span class="n">Phases</span><span class="p">,</span><span class="n">restraintDict</span><span class="p">,</span><span class="n">rbIds</span><span class="p">,</span><span class="bp">False</span><span class="p">,</span><span class="n">printFile</span><span class="p">)</span>
     314    <span class="n">Natoms</span><span class="p">,</span><span class="n">atomIndx</span><span class="p">,</span><span class="n">phaseVary</span><span class="p">,</span><span class="n">phaseDict</span><span class="p">,</span><span class="n">pawleyLookup</span><span class="p">,</span><span class="n">FFtables</span><span class="p">,</span><span class="n">BLtables</span><span class="p">,</span><span class="n">maxSSwave</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">GetPhaseData</span><span class="p">(</span><span class="n">Phases</span><span class="p">,</span><span class="n">restraintDict</span><span class="p">,</span><span class="n">rbIds</span><span class="p">,</span><span class="bp">False</span><span class="p">,</span><span class="n">printFile</span><span class="p">,</span><span class="n">seqRef</span><span class="o">=</span><span class="bp">True</span><span class="p">)</span>
    314315    <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="n">phaseVary</span><span class="p">:</span>
    315316        <span class="k">if</span> <span class="s">&#39;::A0&#39;</span> <span class="ow">in</span> <span class="n">item</span><span class="p">:</span>
    … …  
    461462            <span class="n">G2stMth</span><span class="o">.</span><span class="n">ApplyRBModels</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">rigidbodyDict</span><span class="p">,</span><span class="bp">True</span><span class="p">)</span>
    462463    <span class="c">#        G2stIO.SetRigidBodyModels(parmDict,sigDict,rigidbodyDict,printFile)</span>
    463             <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramPhaseData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">Histo</span><span class="p">,</span><span class="n">ifPrint</span><span class="p">,</span><span class="n">printFile</span><span class="p">)</span>
    464             <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Histo</span><span class="p">,</span><span class="n">ifPrint</span><span class="p">,</span><span class="n">printFile</span><span class="p">)</span>
     464            <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramPhaseData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">Histo</span><span class="p">,</span><span class="bp">None</span><span class="p">,</span><span class="n">ifPrint</span><span class="p">,</span><span class="n">printFile</span><span class="p">)</span>
     465            <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetHistogramData</span><span class="p">(</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">,</span><span class="n">Histo</span><span class="p">,</span><span class="bp">None</span><span class="p">,</span><span class="n">ifPrint</span><span class="p">,</span><span class="n">printFile</span><span class="p">)</span>
    465466            <span class="n">G2stIO</span><span class="o">.</span><span class="n">SetUsedHistogramsAndPhases</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">,</span><span class="n">Histo</span><span class="p">,</span><span class="n">Phases</span><span class="p">,</span><span class="n">rigidbodyDict</span><span class="p">,</span><span class="n">histRefData</span><span class="p">,</span><span class="n">makeBack</span><span class="p">)</span>
    466467            <span class="n">makeBack</span> <span class="o">=</span> <span class="bp">False</span>
    … …  
    781782        <span class="k">print</span> <span class="s">&#39; </span><span class="si">%6s%10.3f%10.3f%10.3f</span><span class="s">&#39;</span><span class="o">%</span><span class="p">(</span><span class="n">Atoms</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="o">.</span><span class="n">ljust</span><span class="p">(</span><span class="mi">6</span><span class="p">),</span><span class="n">xyz</span><span class="p">[</span><span class="mi">0</span><span class="p">],</span><span class="n">xyz</span><span class="p">[</span><span class="mi">1</span><span class="p">],</span><span class="n">xyz</span><span class="p">[</span><span class="mi">2</span><span class="p">])</span>
    782783    <span class="k">print</span> <span class="s">&#39;</span><span class="se">\n</span><span class="s"> Best plane RMS X =</span><span class="si">%8.3f</span><span class="s">, Y =</span><span class="si">%8.3f</span><span class="s">, Z =</span><span class="si">%8.3f</span><span class="s">&#39;</span><span class="o">%</span><span class="p">(</span><span class="n">Evec</span><span class="p">[</span><span class="n">Order</span><span class="p">[</span><span class="mi">2</span><span class="p">]],</span><span class="n">Evec</span><span class="p">[</span><span class="n">Order</span><span class="p">[</span><span class="mi">1</span><span class="p">]],</span><span class="n">Evec</span><span class="p">[</span><span class="n">Order</span><span class="p">[</span><span class="mi">0</span><span class="p">]])</span>   
    783 
    784784            </div>
    785785<div class="viewcode-block" id="main"><a class="viewcode-back" href="../GSASIIstruc.html#GSASIIstrMain.main">[docs]</a><span class="k">def</span> <span class="nf">main</span><span class="p">():</span>
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