Changeset 1183 for trunk/sphinxdocs/build/html/_modules/GSASIIstrIO.html
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- Jan 5, 2014 9:22:22 AM (8 years ago)
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trunk/sphinxdocs/build/html/_modules/GSASIIstrIO.html
r1168 r1183 53 53 <span class="c"># -*- coding: utf-8 -*-</span> 54 54 <span class="c">########### SVN repository information ###################</span> 55 <span class="c"># $Date: 201 3-11-28 21:16:02 -0600 (Thu, 28 Nov 2013) $</span>55 <span class="c"># $Date: 2014-01-02 14:18:25 -0600 (Thu, 02 Jan 2014) $</span> 56 56 <span class="c"># $Author: toby $</span> 57 <span class="c"># $Revision: 11 60$</span>57 <span class="c"># $Revision: 1181 $</span> 58 58 <span class="c"># $URL: https://subversion.xor.aps.anl.gov/pyGSAS/trunk/GSASIIstrIO.py $</span> 59 <span class="c"># $Id: GSASIIstrIO.py 11 60 2013-11-29 03:16:02Z toby $</span>59 <span class="c"># $Id: GSASIIstrIO.py 1181 2014-01-02 20:18:25Z toby $</span> 60 60 <span class="c">########### SVN repository information ###################</span> 61 61 <span class="sd">'''</span> … … 77 77 <span class="kn">import</span> <span class="nn">scipy.optimize</span> <span class="kn">as</span> <span class="nn">so</span> 78 78 <span class="kn">import</span> <span class="nn">GSASIIpath</span> 79 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">"$Revision: 11 60$"</span><span class="p">)</span>79 <span class="n">GSASIIpath</span><span class="o">.</span><span class="n">SetVersionNumber</span><span class="p">(</span><span class="s">"$Revision: 1181 $"</span><span class="p">)</span> 80 80 <span class="kn">import</span> <span class="nn">GSASIIElem</span> <span class="kn">as</span> <span class="nn">G2el</span> 81 81 <span class="kn">import</span> <span class="nn">GSASIIgrid</span> <span class="kn">as</span> <span class="nn">G2gd</span> … … 2272 2272 <span class="n">sampDict</span> <span class="o">=</span> <span class="p">{</span><span class="n">hfx</span><span class="o">+</span><span class="s">'Gonio. radius'</span><span class="p">:</span><span class="n">Sample</span><span class="p">[</span><span class="s">'Gonio. radius'</span><span class="p">],</span><span class="n">hfx</span><span class="o">+</span><span class="s">'Omega'</span><span class="p">:</span><span class="n">Sample</span><span class="p">[</span><span class="s">'Omega'</span><span class="p">],</span> 2273 2273 <span class="n">hfx</span><span class="o">+</span><span class="s">'Chi'</span><span class="p">:</span><span class="n">Sample</span><span class="p">[</span><span class="s">'Chi'</span><span class="p">],</span><span class="n">hfx</span><span class="o">+</span><span class="s">'Phi'</span><span class="p">:</span><span class="n">Sample</span><span class="p">[</span><span class="s">'Phi'</span><span class="p">]}</span> 2274 <span class="k">for</span> <span class="n">key</span> <span class="ow">in</span> <span class="p">(</span><span class="s">'Temperature'</span><span class="p">,</span><span class="s">'Pressure'</span><span class="p">,</span><span class="s">'FreePrm1'</span><span class="p">,</span><span class="s">'FreePrm2'</span><span class="p">,</span><span class="s">'FreePrm3'</span><span class="p">):</span> 2275 <span class="k">if</span> <span class="n">key</span> <span class="ow">in</span> <span class="n">Sample</span><span class="p">:</span> 2276 <span class="n">sampDict</span><span class="p">[</span><span class="n">hfx</span><span class="o">+</span><span class="n">key</span><span class="p">]</span> <span class="o">=</span> <span class="n">Sample</span><span class="p">[</span><span class="n">key</span><span class="p">]</span> 2274 2277 <span class="n">Type</span> <span class="o">=</span> <span class="n">Sample</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]</span> 2275 2278 <span class="k">if</span> <span class="s">'Bragg'</span> <span class="ow">in</span> <span class="n">Type</span><span class="p">:</span> <span class="c">#Bragg-Brentano</span> 2276 <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="p">[</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p"> ]:</span> <span class="c">#surface roughness?, diffuse scattering?</span>2279 <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="p">[</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p">,</span><span class="s">'SurfRoughA'</span><span class="p">,</span><span class="s">'SurfRoughB'</span><span class="p">]:</span> 2277 2280 <span class="n">sampDict</span><span class="p">[</span><span class="n">hfx</span><span class="o">+</span><span class="n">item</span><span class="p">]</span> <span class="o">=</span> <span class="n">Sample</span><span class="p">[</span><span class="n">item</span><span class="p">][</span><span class="mi">0</span><span class="p">]</span> 2278 2281 <span class="k">if</span> <span class="n">Sample</span><span class="p">[</span><span class="n">item</span><span class="p">][</span><span class="mi">1</span><span class="p">]:</span> … … 2347 2350 <span class="n">varstr</span> <span class="o">=</span> <span class="s">' refine:'</span> 2348 2351 <span class="k">if</span> <span class="s">'Bragg'</span> <span class="ow">in</span> <span class="n">Sample</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]:</span> 2349 <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="p">[</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p"> ]:</span>2352 <span class="k">for</span> <span class="n">item</span> <span class="ow">in</span> <span class="p">[</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p">,</span><span class="s">'SurfRoughA'</span><span class="p">,</span><span class="s">'SurfRoughB'</span><span class="p">]:</span> 2350 2353 <span class="n">ptlbls</span> <span class="o">+=</span> <span class="s">'</span><span class="si">%14s</span><span class="s">'</span><span class="o">%</span><span class="p">(</span><span class="n">item</span><span class="p">)</span> 2351 2354 <span class="n">ptstr</span> <span class="o">+=</span> <span class="s">'</span><span class="si">%14.4f</span><span class="s">'</span><span class="o">%</span><span class="p">(</span><span class="n">Sample</span><span class="p">[</span><span class="n">item</span><span class="p">][</span><span class="mi">0</span><span class="p">])</span> … … 2472 2475 <span class="k">def</span> <span class="nf">SetSampleParms</span><span class="p">(</span><span class="n">pfx</span><span class="p">,</span><span class="n">Sample</span><span class="p">,</span><span class="n">parmDict</span><span class="p">,</span><span class="n">sigDict</span><span class="p">):</span> 2473 2476 <span class="k">if</span> <span class="s">'Bragg'</span> <span class="ow">in</span> <span class="n">Sample</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]:</span> <span class="c">#Bragg-Brentano</span> 2474 <span class="n">sampSig</span> <span class="o">=</span> <span class="p">[</span><span class="mi">0</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi"> 3</span><span class="p">)]</span>2475 <span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">item</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">([</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p"> ]):</span> <span class="c">#surface roughness?, diffuse scattering?</span>2477 <span class="n">sampSig</span> <span class="o">=</span> <span class="p">[</span><span class="mi">0</span> <span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">5</span><span class="p">)]</span> 2478 <span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">item</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">([</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p">,</span><span class="s">'SurfRoughA'</span><span class="p">,</span><span class="s">'SurfRoughB'</span><span class="p">]):</span> 2476 2479 <span class="n">Sample</span><span class="p">[</span><span class="n">item</span><span class="p">][</span><span class="mi">0</span><span class="p">]</span> <span class="o">=</span> <span class="n">parmDict</span><span class="p">[</span><span class="n">pfx</span><span class="o">+</span><span class="n">item</span><span class="p">]</span> 2477 2480 <span class="k">if</span> <span class="n">pfx</span><span class="o">+</span><span class="n">item</span> <span class="ow">in</span> <span class="n">sigDict</span><span class="p">:</span> … … 2566 2569 <span class="n">refine</span> <span class="o">=</span> <span class="bp">False</span> 2567 2570 <span class="k">if</span> <span class="s">'Bragg'</span> <span class="ow">in</span> <span class="n">Sample</span><span class="p">[</span><span class="s">'Type'</span><span class="p">]:</span> 2568 <span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">item</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">([</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p"> ]):</span>2571 <span class="k">for</span> <span class="n">i</span><span class="p">,</span><span class="n">item</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">([</span><span class="s">'Scale'</span><span class="p">,</span><span class="s">'Shift'</span><span class="p">,</span><span class="s">'Transparency'</span><span class="p">,</span><span class="s">'SurfRoughA'</span><span class="p">,</span><span class="s">'SurfRoughB'</span><span class="p">]):</span> 2569 2572 <span class="n">ptlbls</span> <span class="o">+=</span> <span class="s">'</span><span class="si">%14s</span><span class="s">'</span><span class="o">%</span><span class="p">(</span><span class="n">item</span><span class="p">)</span> 2570 2573 <span class="n">ptstr</span> <span class="o">+=</span> <span class="s">'</span><span class="si">%14.4f</span><span class="s">'</span><span class="o">%</span><span class="p">(</span><span class="n">Sample</span><span class="p">[</span><span class="n">item</span><span class="p">][</span><span class="mi">0</span><span class="p">])</span>
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