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52  <h1>Source code for GSASIIsolve</h1><div class="highlight"><pre>
53<span class="c"># -*- coding: utf-8 -*-</span>
54<span class="sd">&#39;&#39;&#39;</span>
55<span class="sd">*GSASIIsolve - structure solving routines*</span>
56<span class="sd">==========================================</span>
57
58<span class="sd">&#39;&#39;&#39;</span>
59<span class="c">########### SVN repository information ###################</span>
60<span class="c"># $Date: 2013-06-02 23:07:35 -0500 (Sun, 02 Jun 2013) $</span>
61<span class="c"># $Author: toby $</span>
62<span class="c"># $Revision: 939 $</span>
63<span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIsolve.py $</span>
64<span class="c"># $Id: GSASIIsolve.py 939 2013-06-03 04:07:35Z toby $</span>
65<span class="c">########### SVN repository information ###################</span>
66<span class="kn">import</span> <span class="nn">sys</span>
67<span class="kn">import</span> <span class="nn">os.path</span> <span class="kn">as</span> <span class="nn">ospath</span>
68<span class="kn">import</span> <span class="nn">numpy</span> <span class="kn">as</span> <span class="nn">np</span>
69<span class="kn">import</span> <span class="nn">cPickle</span>
70<span class="kn">import</span> <span class="nn">time</span>
71<span class="kn">import</span> <span class="nn">math</span>
72<span class="kn">import</span> <span class="nn">GSASIIpath</span>
73<span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">&quot;$Revision: 939 $&quot;</span><span class="p">)</span>
74<span class="kn">import</span> <span class="nn">GSASIIElem</span> <span class="kn">as</span> <span class="nn">G2el</span>
75<span class="kn">import</span> <span class="nn">GSASIIlattice</span> <span class="kn">as</span> <span class="nn">G2lat</span>
76<span class="kn">import</span> <span class="nn">GSASIIspc</span> <span class="kn">as</span> <span class="nn">G2spc</span>
77<span class="kn">import</span> <span class="nn">GSASIIstrIO</span> <span class="kn">as</span> <span class="nn">G2stIO</span>
78
79<div class="viewcode-block" id="ShowBanner"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.ShowBanner">[docs]</a><span class="k">def</span> <span class="nf">ShowBanner</span><span class="p">():</span>
80    <span class="s">&#39;Print authorship, copyright and citation notice&#39;</span>
81    <span class="k">print</span> <span class="mi">80</span><span class="o">*</span><span class="s">&#39;*&#39;</span>
82    <span class="k">print</span> <span class="s">&#39;    General Structure Analysis System-II Crystal Structure Solution&#39;</span>
83    <span class="k">print</span> <span class="s">&#39;              by Robert B. Von Dreele &amp; Brian H. Toby&#39;</span>
84    <span class="k">print</span> <span class="s">&#39;                Argonne National Laboratory(C), 2010&#39;</span>
85    <span class="k">print</span> <span class="s">&#39; This product includes software developed by the UChicago Argonne, LLC,&#39;</span> 
86    <span class="k">print</span> <span class="s">&#39;            as Operator of Argonne National Laboratory.&#39;</span>
87    <span class="k">print</span> <span class="mi">80</span><span class="o">*</span><span class="s">&#39;*&#39;</span><span class="p">,</span><span class="s">&#39;</span><span class="se">\n</span><span class="s">&#39;</span>
88    </div>
89<div class="viewcode-block" id="ShowControls"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.ShowControls">[docs]</a><span class="k">def</span> <span class="nf">ShowControls</span><span class="p">(</span><span class="n">Controls</span><span class="p">):</span>
90    <span class="s">&#39;Print controls information&#39;</span>
91    <span class="k">print</span> <span class="s">&#39; Controls:&#39;</span>
92    </div>
93<div class="viewcode-block" id="Solve"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.Solve">[docs]</a><span class="k">def</span> <span class="nf">Solve</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">):</span>
94    <span class="s">&#39;perform the computation&#39;</span>
95    <span class="n">ShowBanner</span><span class="p">()</span>
96    <span class="n">Controls</span> <span class="o">=</span> <span class="n">G2stIO</span><span class="o">.</span><span class="n">GetControls</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">)</span>
97    <span class="n">ShowControls</span><span class="p">(</span><span class="n">Controls</span><span class="p">)</span>
98        </div>
99<div class="viewcode-block" id="main"><a class="viewcode-back" href="../GSASIIsolve.html#GSASIIsolve.main">[docs]</a><span class="k">def</span> <span class="nf">main</span><span class="p">():</span>
100    <span class="s">&#39;needs doc string&#39;</span>
101    <span class="n">arg</span> <span class="o">=</span> <span class="n">sys</span><span class="o">.</span><span class="n">argv</span>
102    <span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">arg</span><span class="p">)</span> <span class="o">&gt;</span> <span class="mi">1</span><span class="p">:</span>
103        <span class="n">GPXfile</span> <span class="o">=</span> <span class="n">arg</span><span class="p">[</span><span class="mi">1</span><span class="p">]</span>
104        <span class="k">if</span> <span class="ow">not</span> <span class="n">ospath</span><span class="o">.</span><span class="n">exists</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">):</span>
105            <span class="k">print</span> <span class="s">&#39;ERROR - &#39;</span><span class="p">,</span><span class="n">GPXfile</span><span class="p">,</span><span class="s">&quot; doesn&#39;t exist!&quot;</span>
106            <span class="nb">exit</span><span class="p">()</span>
107        <span class="n">GPXpath</span> <span class="o">=</span> <span class="n">ospath</span><span class="o">.</span><span class="n">dirname</span><span class="p">(</span><span class="n">arg</span><span class="p">[</span><span class="mi">1</span><span class="p">])</span>
108        <span class="n">Solve</span><span class="p">(</span><span class="n">GPXfile</span><span class="p">)</span>
109    <span class="k">else</span><span class="p">:</span>
110        <span class="k">print</span> <span class="s">&#39;ERROR - missing filename&#39;</span>
111        <span class="nb">exit</span><span class="p">()</span>
112    <span class="k">print</span> <span class="s">&quot;Done&quot;</span>
113         </div>
114<span class="k">if</span> <span class="n">__name__</span> <span class="o">==</span> <span class="s">&#39;__main__&#39;</span><span class="p">:</span>
115    <span class="n">main</span><span class="p">()</span>
116</pre></div>
117
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