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<h1>Parameters and Functions Documentation</h1> |
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<h2> Contents </h2> |
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<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-wpem">Module: WPEM</a><ul class="nav section-nav flex-column"> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#author">Author</a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#wpemsolver">1. <code class="docutils literal notranslate"><span class="pre">WPEMsolver</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#twicefilter-convert-file-read-xrdml">2. <code class="docutils literal notranslate"><span class="pre">TwiceFilter</span></code>, <code class="docutils literal notranslate"><span class="pre">convert_file</span></code>, <code class="docutils literal notranslate"><span class="pre">read_xrdml</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#amorphous-fitting">3. <code class="docutils literal notranslate"><span class="pre">Amorphous_fitting</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#radialdistribution">4. <code class="docutils literal notranslate"><span class="pre">RadialDistribution</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#decomposedpeaks">5. <code class="docutils literal notranslate"><span class="pre">Decomposedpeaks</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#xrd-profile">6. <code class="docutils literal notranslate"><span class="pre">XRD_profile</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#profile">7. <code class="docutils literal notranslate"><span class="pre">profile</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#bgolearnopt">8. <code class="docutils literal notranslate"><span class="pre">BgolearnOpt</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#xpssolver">9. <code class="docutils literal notranslate"><span class="pre">XPSsolver</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#exafs">10. <code class="docutils literal notranslate"><span class="pre">EXAFS</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#crystalgraph">11. <code class="docutils literal notranslate"><span class="pre">CrystalGraph</span></code></a></li> |
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</ul> |
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</li> |
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<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#executable-information">Executable Information</a><ul class="nav section-nav flex-column"> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#execution-information">Execution Information</a></li> |
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</ul> |
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</li> |
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<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#key-functions">Key Functions</a><ul class="nav section-nav flex-column"> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#xrdfit"><code class="docutils literal notranslate"><span class="pre">XRDfit</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#parameters">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#returns">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#backgroundfit"><code class="docutils literal notranslate"><span class="pre">BackgroundFit</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id1">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id2">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#filetypecovert"><code class="docutils literal notranslate"><span class="pre">FileTypeCovert</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id3">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id4">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#amorphous-fit"><code class="docutils literal notranslate"><span class="pre">Amorphous_fit</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id5">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id6">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#crygraph"><code class="docutils literal notranslate"><span class="pre">CryGraph</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id7">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id8">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#additional-functions">Additional Functions</a></li> |
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</ul> |
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</li> |
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</ul> |
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</nav> |
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</div> |
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</div> |
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</div> |
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<div id="searchbox"></div> |
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<article class="bd-article"> |
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<section class="tex2jax_ignore mathjax_ignore" id="parameters-and-functions-documentation"> |
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<h1>Parameters and Functions Documentation<a class="headerlink" href="#parameters-and-functions-documentation" title="Link to this heading">#</a></h1> |
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<section id="module-wpem"> |
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<h2>Module: WPEM<a class="headerlink" href="#module-wpem" title="Link to this heading">#</a></h2> |
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<p>WPEM is the main call interface for diffraction refinement and analysis software, including various functions and subroutines for XRD analysis, background fitting, amorphous fitting, and more.</p> |
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<section id="author"> |
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<h3>Author<a class="headerlink" href="#author" title="Link to this heading">#</a></h3> |
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<ul class="simple"> |
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<li><p><strong>Bin CAO</strong><br /> |
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Email: <a class="reference external" href="mailto:bincao4-c%40my.cityu.edu.hk">bincao4-c<span>@</span>my<span>.</span>cityu<span>.</span>edu<span>.</span>hk</a><br /> |
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GitHub: <a class="github reference external" href="https://github.com/Bin-Cao/PyWPEM">Bin-Cao/PyWPEM</a></p></li> |
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</ul> |
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</section> |
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</section> |
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<hr class="docutils" /> |
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<section id="functions-overview"> |
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<h2>Functions Overview<a class="headerlink" href="#functions-overview" title="Link to this heading">#</a></h2> |
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<section id="wpemsolver"> |
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<h3>1. <code class="docutils literal notranslate"><span class="pre">WPEMsolver</span></code><a class="headerlink" href="#wpemsolver" title="Link to this heading">#</a></h3> |
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">EMBraggOpt.EMBraggSolver</span></code><br /> |
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Solver for XRD profile refinement and analysis.</p> |
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</section> |
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<section id="twicefilter-convert-file-read-xrdml"> |
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<h3>2. <code class="docutils literal notranslate"><span class="pre">TwiceFilter</span></code>, <code class="docutils literal notranslate"><span class="pre">convert_file</span></code>, <code class="docutils literal notranslate"><span class="pre">read_xrdml</span></code><a class="headerlink" href="#twicefilter-convert-file-read-xrdml" title="Link to this heading">#</a></h3> |
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">Background.BacDeduct</span></code></p> |
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<ul class="simple"> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">TwiceFilter</span></code></strong>: Applies filtering techniques for background adjustments.</p></li> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">convert_file</span></code></strong>: Converts XRD data files to the required format.</p></li> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">read_xrdml</span></code></strong>: Reads <code class="docutils literal notranslate"><span class="pre">.xrdml</span></code> files for diffraction data.</p></li> |
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</ul> |
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</section> |
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<section id="amorphous-fitting"> |
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<h3>3. <code class="docutils literal notranslate"><span class="pre">Amorphous_fitting</span></code><a class="headerlink" href="#amorphous-fitting" title="Link to this heading">#</a></h3> |
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">Amorphous.fitting.AmorphousFitting</span></code><br /> |
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Fitting routine for amorphous phase diffraction data.</p> |
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</section> |
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<section id="radialdistribution"> |
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<h3>4. <code class="docutils literal notranslate"><span class="pre">RadialDistribution</span></code><a class="headerlink" href="#radialdistribution" title="Link to this heading">#</a></h3> |
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">Amorphous.QuantitativeCalculation.AmorphousRDF</span></code><br /> |
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Calculates the radial distribution function (RDF) for amorphous materials.</p> |
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</section> |
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<section id="decomposedpeaks"> |
|
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<h3>5. <code class="docutils literal notranslate"><span class="pre">Decomposedpeaks</span></code><a class="headerlink" href="#decomposedpeaks" title="Link to this heading">#</a></h3> |
|
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">DecomposePlot.plot</span></code><br /> |
|
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Decomposes diffraction peaks for detailed analysis.</p> |
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</section> |
|
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<section id="xrd-profile"> |
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<h3>6. <code class="docutils literal notranslate"><span class="pre">XRD_profile</span></code><a class="headerlink" href="#xrd-profile" title="Link to this heading">#</a></h3> |
|
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">XRDSimulation.Simulation</span></code><br /> |
|
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Simulates XRD profiles for given crystal structures.</p> |
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</section> |
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<section id="profile"> |
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<h3>7. <code class="docutils literal notranslate"><span class="pre">profile</span></code><a class="headerlink" href="#profile" title="Link to this heading">#</a></h3> |
|
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">Extinction.XRDpre</span></code><br /> |
|
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Generates XRD profiles with customizable parameters.</p> |
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</section> |
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<section id="bgolearnopt"> |
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<h3>8. <code class="docutils literal notranslate"><span class="pre">BgolearnOpt</span></code><a class="headerlink" href="#bgolearnopt" title="Link to this heading">#</a></h3> |
|
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">StructureOpt.SiteOpt</span></code><br /> |
|
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Performs optimization for substitutional search and refinement.</p> |
|
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</section> |
|
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<section id="xpssolver"> |
|
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<h3>9. <code class="docutils literal notranslate"><span class="pre">XPSsolver</span></code><a class="headerlink" href="#xpssolver" title="Link to this heading">#</a></h3> |
|
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">WPEMXPS.XPSEM</span></code><br /> |
|
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Solver for X-ray Photoelectron Spectroscopy (XPS) data refinement.</p> |
|
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</section> |
|
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<section id="exafs"> |
|
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<h3>10. <code class="docutils literal notranslate"><span class="pre">EXAFS</span></code><a class="headerlink" href="#exafs" title="Link to this heading">#</a></h3> |
|
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">WPEMXAS.EXAFS</span></code><br /> |
|
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Performs Extended X-ray Absorption Fine Structure (EXAFS) analysis.</p> |
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</section> |
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<section id="crystalgraph"> |
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<h3>11. <code class="docutils literal notranslate"><span class="pre">CrystalGraph</span></code><a class="headerlink" href="#crystalgraph" title="Link to this heading">#</a></h3> |
|
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<p><strong>From:</strong> <code class="docutils literal notranslate"><span class="pre">GraphStructure.graph</span></code><br /> |
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Generates crystal graphs for structural analysis.</p> |
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</section> |
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</section> |
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<hr class="docutils" /> |
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<section id="executable-information"> |
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<h2>Executable Information<a class="headerlink" href="#executable-information" title="Link to this heading">#</a></h2> |
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<section id="execution-information"> |
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<h3>Execution Information<a class="headerlink" href="#execution-information" title="Link to this heading">#</a></h3> |
|
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<ul class="simple"> |
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|
<li><p><strong>Software Name</strong>: WPEM (Diffraction Refinement Software)</p></li> |
|
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<li><p><strong>Author</strong>: Bin Cao, Advanced Materials Thrust, Hong Kong University of Science and Technology (Guangzhou) ｜ Department of physics, City University of Hong Kong</p></li> |
|
|
<li><p><strong>URL</strong>: <a class="github reference external" href="https://github.com/Bin-Cao/WPEM">Bin-Cao/WPEM</a></p></li> |
|
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<li><p><strong>Execution Time</strong>: Dynamically generated at runtime.</p></li> |
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</ul> |
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</section> |
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</section> |
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<hr class="docutils" /> |
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<section id="key-functions"> |
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<h2>Key Functions<a class="headerlink" href="#key-functions" title="Link to this heading">#</a></h2> |
|
|
<section id="xrdfit"> |
|
|
<h3><code class="docutils literal notranslate"><span class="pre">XRDfit</span></code><a class="headerlink" href="#xrdfit" title="Link to this heading">#</a></h3> |
|
|
<section id="parameters"> |
|
|
<h4>Parameters:<a class="headerlink" href="#parameters" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">wavelength</span></code></strong>: List of diffraction wavelengths.</p></li> |
|
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">Var</span></code></strong>: Statistical variance of the background.</p></li> |
|
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">Lattice_constants</span></code></strong>: Initial lattice constants for refinement.</p></li> |
|
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">no_bac_intensity_file</span></code></strong>, <strong><code class="docutils literal notranslate"><span class="pre">original_file</span></code></strong>, <strong><code class="docutils literal notranslate"><span class="pre">bacground_file</span></code></strong>: Input data files.</p></li> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">two_theta_range</span></code></strong>: Range of diffraction angles to analyze.</p></li> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">density_list</span></code></strong>: Densities of crystals (optional).</p></li> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">MODEL</span></code></strong>: Mode of analysis (<code class="docutils literal notranslate"><span class="pre">'REFINEMENT'</span></code> or <code class="docutils literal notranslate"><span class="pre">'ANALYSIS'</span></code>).</p></li> |
|
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</ul> |
|
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</section> |
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<section id="returns"> |
|
|
<h4>Returns:<a class="headerlink" href="#returns" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p>Refined lattice constants, R-factor values, and runtime details.</p></li> |
|
|
</ul> |
|
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</section> |
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</section> |
|
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<hr class="docutils" /> |
|
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<section id="backgroundfit"> |
|
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<h3><code class="docutils literal notranslate"><span class="pre">BackgroundFit</span></code><a class="headerlink" href="#backgroundfit" title="Link to this heading">#</a></h3> |
|
|
<section id="id1"> |
|
|
<h4>Parameters:<a class="headerlink" href="#id1" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">intensity_csv</span></code></strong>: Input XRD data file.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">LFctg</span></code>, <code class="docutils literal notranslate"><span class="pre">lowAngleRange</span></code>, <code class="docutils literal notranslate"><span class="pre">bac_num</span></code>, <code class="docutils literal notranslate"><span class="pre">bac_split</span></code></strong>: Background filter parameters.</p></li> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">window_length</span></code>, <code class="docutils literal notranslate"><span class="pre">polyorder</span></code>, <code class="docutils literal notranslate"><span class="pre">mode</span></code></strong>: Polynomial fitting settings.</p></li> |
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</ul> |
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</section> |
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<section id="id2"> |
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<h4>Returns:<a class="headerlink" href="#id2" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p>Background distribution statistics.</p></li> |
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|
</ul> |
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</section> |
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</section> |
|
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<hr class="docutils" /> |
|
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<section id="filetypecovert"> |
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<h3><code class="docutils literal notranslate"><span class="pre">FileTypeCovert</span></code><a class="headerlink" href="#filetypecovert" title="Link to this heading">#</a></h3> |
|
|
<section id="id3"> |
|
|
<h4>Parameters:<a class="headerlink" href="#id3" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">file_name</span></code></strong>: Source file name.</p></li> |
|
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">file_type</span></code></strong>: Format of the input file (<code class="docutils literal notranslate"><span class="pre">'dat'</span></code> or <code class="docutils literal notranslate"><span class="pre">'xrdml'</span></code>).</p></li> |
|
|
</ul> |
|
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</section> |
|
|
<section id="id4"> |
|
|
<h4>Returns:<a class="headerlink" href="#id4" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p>Converted data.</p></li> |
|
|
</ul> |
|
|
</section> |
|
|
</section> |
|
|
<hr class="docutils" /> |
|
|
<section id="amorphous-fit"> |
|
|
<h3><code class="docutils literal notranslate"><span class="pre">Amorphous_fit</span></code><a class="headerlink" href="#amorphous-fit" title="Link to this heading">#</a></h3> |
|
|
<section id="id5"> |
|
|
<h4>Parameters:<a class="headerlink" href="#id5" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">mix_component</span></code></strong>: Number of amorphous peaks.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">amor_file</span></code></strong>: Amorphous data file.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">ang_range</span></code></strong>: Angle range for refinement.</p></li> |
|
|
</ul> |
|
|
</section> |
|
|
<section id="id6"> |
|
|
<h4>Returns:<a class="headerlink" href="#id6" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p>Amorphous fit results.</p></li> |
|
|
</ul> |
|
|
</section> |
|
|
</section> |
|
|
<hr class="docutils" /> |
|
|
<section id="crygraph"> |
|
|
<h3><code class="docutils literal notranslate"><span class="pre">CryGraph</span></code><a class="headerlink" href="#crygraph" title="Link to this heading">#</a></h3> |
|
|
<section id="id7"> |
|
|
<h4>Parameters:<a class="headerlink" href="#id7" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">folder_path</span></code></strong>: Path to save CIF files.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">BK_boundary_condition</span></code></strong>: Whether to apply Bon Kaman boundary conditions.</p></li> |
|
|
</ul> |
|
|
</section> |
|
|
<section id="id8"> |
|
|
<h4>Returns:<a class="headerlink" href="#id8" title="Link to this heading">#</a></h4> |
|
|
<ul class="simple"> |
|
|
<li><p>Crystal structure graphs.</p></li> |
|
|
</ul> |
|
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</section> |
|
|
</section> |
|
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<hr class="docutils" /> |
|
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<section id="additional-functions"> |
|
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<h3>Additional Functions<a class="headerlink" href="#additional-functions" title="Link to this heading">#</a></h3> |
|
|
<ul class="simple"> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">AmorphousRDFun</span></code></strong>: Computes radial distribution function for amorphous phases.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">Plot_Components</span></code></strong>: Visualizes decomposed XRD components.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">XRDSimulation</span></code></strong>: Simulates XRD patterns for given CIF files.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">CIFpreprocess</span></code></strong>: Processes CIF files for XRD analysis.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">SubstitutionalSearch</span></code></strong>: Conducts substitutional optimization searches.</p></li> |
|
|
<li><p><strong><code class="docutils literal notranslate"><span class="pre">XPSfit</span></code></strong>: Fits XPS data for electron binding energy analysis.</p></li> |
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<li><p><strong><code class="docutils literal notranslate"><span class="pre">EXAFSfit</span></code></strong>: Performs EXAFS analysis for structural and bonding studies.</p></li> |
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<i class="fa-solid fa-list"></i> Contents |
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<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#module-wpem">Module: WPEM</a><ul class="nav section-nav flex-column"> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#author">Author</a></li> |
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</ul> |
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<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#functions-overview">Functions Overview</a><ul class="nav section-nav flex-column"> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#wpemsolver">1. <code class="docutils literal notranslate"><span class="pre">WPEMsolver</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#twicefilter-convert-file-read-xrdml">2. <code class="docutils literal notranslate"><span class="pre">TwiceFilter</span></code>, <code class="docutils literal notranslate"><span class="pre">convert_file</span></code>, <code class="docutils literal notranslate"><span class="pre">read_xrdml</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#amorphous-fitting">3. <code class="docutils literal notranslate"><span class="pre">Amorphous_fitting</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#radialdistribution">4. <code class="docutils literal notranslate"><span class="pre">RadialDistribution</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#decomposedpeaks">5. <code class="docutils literal notranslate"><span class="pre">Decomposedpeaks</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#xrd-profile">6. <code class="docutils literal notranslate"><span class="pre">XRD_profile</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#profile">7. <code class="docutils literal notranslate"><span class="pre">profile</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#bgolearnopt">8. <code class="docutils literal notranslate"><span class="pre">BgolearnOpt</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#xpssolver">9. <code class="docutils literal notranslate"><span class="pre">XPSsolver</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#exafs">10. <code class="docutils literal notranslate"><span class="pre">EXAFS</span></code></a></li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#crystalgraph">11. <code class="docutils literal notranslate"><span class="pre">CrystalGraph</span></code></a></li> |
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</ul> |
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</li> |
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<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#executable-information">Executable Information</a><ul class="nav section-nav flex-column"> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#execution-information">Execution Information</a></li> |
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</ul> |
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</li> |
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<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#key-functions">Key Functions</a><ul class="nav section-nav flex-column"> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#xrdfit"><code class="docutils literal notranslate"><span class="pre">XRDfit</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#parameters">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#returns">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#backgroundfit"><code class="docutils literal notranslate"><span class="pre">BackgroundFit</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id1">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id2">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#filetypecovert"><code class="docutils literal notranslate"><span class="pre">FileTypeCovert</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id3">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id4">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#amorphous-fit"><code class="docutils literal notranslate"><span class="pre">Amorphous_fit</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id5">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id6">Returns:</a></li> |
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</ul> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#crygraph"><code class="docutils literal notranslate"><span class="pre">CryGraph</span></code></a><ul class="nav section-nav flex-column"> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id7">Parameters:</a></li> |
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#id8">Returns:</a></li> |
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</ul> |
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</li> |
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<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#additional-functions">Additional Functions</a></li> |
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