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‎.buildinfo‎

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# Sphinx build info version 1
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# This file records the configuration used when building these files. When it is not found, a full rebuild will be done.
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config: 440e51d7f1401952a68ae7243a796f44
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config: c99a56b756e2f45199532b207af7b5d6
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tags: 645f666f9bcd5a90fca523b33c5a78b7

‎_modules/diffpy/morph/log.html‎

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<head>
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<meta charset="utf-8" />
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<title>diffpy.morph.log &mdash; diffpy.morph 0.3.2rc0 documentation</title>
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<title>diffpy.morph.log &mdash; diffpy.morph 0.4.0 documentation</title>
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<link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=03e43079" />
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<link rel="stylesheet" type="text/css" href="../../../_static/css/theme.css?v=9edc463e" />
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‎_modules/diffpy/morph/morph_api.html‎

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<title>diffpy.morph.morph_api &mdash; diffpy.morph 0.3.2rc0 documentation</title>
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<title>diffpy.morph.morph_api &mdash; diffpy.morph 0.4.0 documentation</title>
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‎_modules/diffpy/morph/morph_helpers/transformpdftordf.html‎

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<title>diffpy.morph.morph_helpers.transformpdftordf &mdash; diffpy.morph 0.3.2rc0 documentation</title>
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<title>diffpy.morph.morph_helpers.transformpdftordf &mdash; diffpy.morph 0.4.0 documentation</title>
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‎_modules/diffpy/morph/morph_helpers/transformrdftopdf.html‎

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<title>diffpy.morph.morph_helpers.transformrdftopdf &mdash; diffpy.morph 0.3.2rc0 documentation</title>
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<title>diffpy.morph.morph_helpers.transformrdftopdf &mdash; diffpy.morph 0.4.0 documentation</title>
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‎_modules/diffpy/morph/morph_io.html‎

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<title>diffpy.morph.morph_io &mdash; diffpy.morph 0.3.2rc0 documentation</title>
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<title>diffpy.morph.morph_io &mdash; diffpy.morph 0.4.0 documentation</title>
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<link rel="stylesheet" type="text/css" href="../../../_static/pygments.css?v=03e43079" />
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@@ -215,7 +215,7 @@ <h1>Source code for diffpy.morph.morph_io</h1><div class="highlight"><pre>
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<span class="c1"># Handle special inputs (numerical)</span>
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<span class="k">if</span> <span class="s2">&quot;squeeze&quot;</span> <span class="ow">in</span> <span class="n">mr_copy</span><span class="p">:</span>
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<span class="n">sq_dict</span> <span class="o">=</span> <span class="n">mr_copy</span><span class="o">.</span><span class="n">pop</span><span class="p">(</span><span class="s2">&quot;squeeze&quot;</span><span class="p">)</span>
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<span class="n">rw_pos</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">mr_copy</span><span class="o">.</span><span class="n">keys</span><span class="p">())</span><span class="o">.</span><span class="n">index</span><span class="p">(</span><span class="s2">&quot;Rw&quot;</span><span class="p">)</span>
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<span class="n">rw_pos</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">mr_copy</span><span class="o">.</span><span class="n">keys</span><span class="p">())</span><span class="o">.</span><span class="n">index</span><span class="p">(</span><span class="s2">&quot;rw&quot;</span><span class="p">)</span>
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<span class="n">morph_results_list</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">mr_copy</span><span class="o">.</span><span class="n">items</span><span class="p">())</span>
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<span class="k">for</span> <span class="n">idx</span><span class="p">,</span> <span class="n">_</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">sq_dict</span><span class="p">):</span>
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<span class="n">morph_results_list</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span>
@@ -234,22 +234,28 @@ <h1>Source code for diffpy.morph.morph_io</h1><div class="highlight"><pre>
234234
<span class="n">func_dicts</span><span class="p">[</span><span class="n">func</span><span class="p">][</span><span class="mi">0</span><span class="p">]</span> <span class="o">=</span> <span class="n">mr_copy</span><span class="o">.</span><span class="n">pop</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">func</span><span class="si">}</span><span class="s2">_function&quot;</span><span class="p">)</span>
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<span class="k">if</span> <span class="n">func</span> <span class="ow">in</span> <span class="n">mr_copy</span><span class="p">:</span>
236236
<span class="n">func_dicts</span><span class="p">[</span><span class="n">func</span><span class="p">][</span><span class="mi">1</span><span class="p">]</span> <span class="o">=</span> <span class="n">mr_copy</span><span class="o">.</span><span class="n">pop</span><span class="p">(</span><span class="n">func</span><span class="p">)</span>
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<span class="n">rw_pos</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">mr_copy</span><span class="o">.</span><span class="n">keys</span><span class="p">())</span><span class="o">.</span><span class="n">index</span><span class="p">(</span><span class="s2">&quot;Rw&quot;</span><span class="p">)</span>
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<span class="n">rw_pos</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">mr_copy</span><span class="o">.</span><span class="n">keys</span><span class="p">())</span><span class="o">.</span><span class="n">index</span><span class="p">(</span><span class="s2">&quot;rw&quot;</span><span class="p">)</span>
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<span class="n">morph_results_list</span> <span class="o">=</span> <span class="nb">list</span><span class="p">(</span><span class="n">mr_copy</span><span class="o">.</span><span class="n">items</span><span class="p">())</span>
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<span class="k">for</span> <span class="n">idx</span><span class="p">,</span> <span class="n">key</span> <span class="ow">in</span> <span class="nb">enumerate</span><span class="p">(</span><span class="n">func_dicts</span><span class="p">[</span><span class="n">func</span><span class="p">][</span><span class="mi">1</span><span class="p">]):</span>
240240
<span class="n">morph_results_list</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span>
241241
<span class="n">rw_pos</span> <span class="o">+</span> <span class="n">idx</span><span class="p">,</span> <span class="p">(</span><span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">func</span><span class="si">}</span><span class="s2"> </span><span class="si">{</span><span class="n">key</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">,</span> <span class="n">func_dicts</span><span class="p">[</span><span class="n">func</span><span class="p">][</span><span class="mi">1</span><span class="p">][</span><span class="n">key</span><span class="p">])</span>
242242
<span class="p">)</span>
243243
<span class="n">mr_copy</span> <span class="o">=</span> <span class="nb">dict</span><span class="p">(</span><span class="n">morph_results_list</span><span class="p">)</span>
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<span class="c1"># Get uncertainties</span>
245+
<span class="c1"># Keywords that should be capitalized in the saved files</span>
246+
<span class="n">special_keywords</span> <span class="o">=</span> <span class="p">[</span><span class="s2">&quot;rw&quot;</span><span class="p">,</span> <span class="s2">&quot;pearson&quot;</span><span class="p">]</span>
247+
248+
<span class="c1"># Print outputs including uncertainties when applicable</span>
246249
<span class="k">if</span> <span class="n">uncertainties</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
247250
<span class="n">morphs_out</span> <span class="o">+=</span> <span class="s2">&quot;</span><span class="se">\n</span><span class="s2">&quot;</span><span class="o">.</span><span class="n">join</span><span class="p">(</span>
248-
<span class="sa">f</span><span class="s2">&quot;# </span><span class="si">{</span><span class="n">key</span><span class="si">}</span><span class="s2"> = </span><span class="si">{</span><span class="n">mr_copy</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="si">:</span><span class="s2">.6f</span><span class="si">}</span><span class="s2">&quot;</span> <span class="k">for</span> <span class="n">key</span> <span class="ow">in</span> <span class="n">mr_copy</span><span class="o">.</span><span class="n">keys</span><span class="p">()</span>
251+
<span class="sa">f</span><span class="s2">&quot;# </span><span class="si">{</span><span class="n">key</span><span class="o">.</span><span class="n">capitalize</span><span class="p">()</span><span class="w"> </span><span class="k">if</span><span class="w"> </span><span class="n">key</span><span class="w"> </span><span class="ow">in</span><span class="w"> </span><span class="n">special_keywords</span><span class="w"> </span><span class="k">else</span><span class="w"> </span><span class="n">key</span><span class="si">}</span><span class="s2"> = &quot;</span>
252+
<span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">mr_copy</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="si">:</span><span class="s2">.6f</span><span class="si">}</span><span class="s2">&quot;</span>
253+
<span class="k">for</span> <span class="n">key</span> <span class="ow">in</span> <span class="n">mr_copy</span><span class="o">.</span><span class="n">keys</span><span class="p">()</span>
249254
<span class="p">)</span>
250255
<span class="k">else</span><span class="p">:</span>
251256
<span class="n">morphs_out</span> <span class="o">+=</span> <span class="s2">&quot;</span><span class="se">\n</span><span class="s2">&quot;</span><span class="o">.</span><span class="n">join</span><span class="p">(</span>
252-
<span class="sa">f</span><span class="s2">&quot;# </span><span class="si">{</span><span class="n">key</span><span class="si">}</span><span class="s2"> = </span><span class="si">{</span><span class="n">mr_copy</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="si">:</span><span class="s2">.6f</span><span class="si">}</span><span class="s2">&quot;</span>
257+
<span class="sa">f</span><span class="s2">&quot;# </span><span class="si">{</span><span class="n">key</span><span class="o">.</span><span class="n">capitalize</span><span class="p">()</span><span class="w"> </span><span class="k">if</span><span class="w"> </span><span class="n">key</span><span class="w"> </span><span class="ow">in</span><span class="w"> </span><span class="n">special_keywords</span><span class="w"> </span><span class="k">else</span><span class="w"> </span><span class="n">key</span><span class="si">}</span><span class="s2"> = &quot;</span>
258+
<span class="sa">f</span><span class="s2">&quot;</span><span class="si">{</span><span class="n">mr_copy</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="si">:</span><span class="s2">.6f</span><span class="si">}</span><span class="s2">&quot;</span>
253259
<span class="o">+</span> <span class="p">(</span>
254260
<span class="sa">f</span><span class="s2">&quot; +/- </span><span class="si">{</span><span class="n">uncertainties</span><span class="p">[</span><span class="n">key</span><span class="p">]</span><span class="si">:</span><span class="s2">.6f</span><span class="si">}</span><span class="s2">&quot;</span>
255261
<span class="k">if</span> <span class="n">key</span> <span class="ow">in</span> <span class="n">uncertainties</span>
@@ -529,11 +535,11 @@ <h1>Source code for diffpy.morph.morph_io</h1><div class="highlight"><pre>
529535

530536
<span class="c1"># Table labels</span>
531537
<span class="k">if</span> <span class="ow">not</span> <span class="n">mm</span><span class="p">:</span>
532-
<span class="n">labels</span> <span class="o">=</span> <span class="s2">&quot;</span><span class="se">\n</span><span class="s2"># Labels: [Target]&quot;</span>
538+
<span class="n">labels</span> <span class="o">=</span> <span class="s2">&quot;</span><span class="se">\n</span><span class="s2"># Labels: [target]&quot;</span>
533539
<span class="k">else</span><span class="p">:</span>
534-
<span class="n">labels</span> <span class="o">=</span> <span class="s2">&quot;</span><span class="se">\n</span><span class="s2"># Labels: [Morph]&quot;</span>
540+
<span class="n">labels</span> <span class="o">=</span> <span class="s2">&quot;</span><span class="se">\n</span><span class="s2"># Labels: [morph]&quot;</span>
535541
<span class="k">if</span> <span class="n">field</span> <span class="ow">is</span> <span class="ow">not</span> <span class="kc">None</span><span class="p">:</span>
536-
<span class="n">labels</span> <span class="o">+=</span> <span class="sa">f</span><span class="s2">&quot; [</span><span class="si">{</span><span class="n">field</span><span class="si">}</span><span class="s2">]&quot;</span>
542+
<span class="n">labels</span> <span class="o">+=</span> <span class="sa">f</span><span class="s2">&quot; [</span><span class="si">{</span><span class="n">field</span><span class="o">.</span><span class="n">lower</span><span class="p">()</span><span class="si">}</span><span class="s2">]&quot;</span>
537543
<span class="k">for</span> <span class="n">param</span> <span class="ow">in</span> <span class="n">tabulated_results</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span>
538544
<span class="k">if</span> <span class="nb">len</span><span class="p">(</span><span class="n">tabulated_results</span><span class="p">[</span><span class="n">param</span><span class="p">])</span> <span class="o">&gt;</span> <span class="mi">0</span><span class="p">:</span>
539545
<span class="n">labels</span> <span class="o">+=</span> <span class="sa">f</span><span class="s2">&quot; [</span><span class="si">{</span><span class="n">param</span><span class="si">}</span><span class="s2">]&quot;</span>
@@ -602,7 +608,7 @@ <h1>Source code for diffpy.morph.morph_io</h1><div class="highlight"><pre>
602608
<span class="sd"> corresponding value is a list of data for that column.</span>
603609
<span class="sd"> &quot;&quot;&quot;</span>
604610
<span class="c1"># We only care about the following parameters in our data tables</span>
605-
<span class="n">relevant_parameters</span> <span class="o">=</span> <span class="p">[</span><span class="s2">&quot;Scale&quot;</span><span class="p">,</span> <span class="s2">&quot;Smear&quot;</span><span class="p">,</span> <span class="s2">&quot;Stretch&quot;</span><span class="p">,</span> <span class="s2">&quot;Pearson&quot;</span><span class="p">,</span> <span class="s2">&quot;Rw&quot;</span><span class="p">]</span>
611+
<span class="n">relevant_parameters</span> <span class="o">=</span> <span class="p">[</span><span class="s2">&quot;scale&quot;</span><span class="p">,</span> <span class="s2">&quot;smear&quot;</span><span class="p">,</span> <span class="s2">&quot;stretch&quot;</span><span class="p">,</span> <span class="s2">&quot;pearson&quot;</span><span class="p">,</span> <span class="s2">&quot;rw&quot;</span><span class="p">]</span>
606612

607613
<span class="c1"># Keys in this table represent column names and the value will be a list</span>
608614
<span class="c1"># of column data</span>

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