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‎.buildinfo‎

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# Sphinx build info version 1
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# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
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config: a4b1e149a39399211ea604929ec830e4
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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: a21a8d64265764a1ab066aa4327c34a2
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tags: 645f666f9bcd5a90fca523b33c5a78b7

‎_downloads/2c50488e54890de4446320c8083064d0/tui_mno_bond_lengths.py‎

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"""Extract the shortest Mn-O bond lengths from all fits in PDFgui project.
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This script loops through all refined phases in PDFgui project and calculates
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their shortest Mn-O bond lengths using diffpy.pdffit2 library. The results
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are plotted versus temperature and saved to "mno-bond-lengths.dat" file.
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This script loops through all refined phases in PDFgui project and
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calculates their shortest Mn-O bond lengths using diffpy.pdffit2
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library. The results are plotted versus temperature and saved to "mno-
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bond-lengths.dat" file.
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"""
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import pylab
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def shortestBond_MnO(stru):
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"""extract the shortest MnO bond length in a structure.
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"""Extract the shortest MnO bond length in a structure.
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stru -- initial or refined phase from a PDFgui project
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‎_modules/diffpy/pdfgui/applications/pdfgui.html‎

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<!DOCTYPE html>
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<html class="writer-html5" lang="en" data-content_root="../../../../">
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<head>
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<meta charset="utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1.0" />
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<title>diffpy.pdfgui.applications.pdfgui &mdash; diffpy.pdfgui 3.1.0rc5 documentation</title>
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<link rel="stylesheet" type="text/css" href="../../../../_static/pygments.css?v=fa44fd50" />
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<link rel="stylesheet" type="text/css" href="../../../../_static/css/theme.css?v=19f00094" />
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<title>diffpy.pdfgui.applications.pdfgui &mdash; diffpy.pdfgui 3.1.0rc6 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=e59714d7" />
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<!--[if lt IE 9]>
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<script src="../../../../_static/js/html5shiv.min.js"></script>
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<![endif]-->
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<script src="../../../../_static/jquery.js?v=5d32c60e"></script>
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<script src="../../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
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<script src="../../../../_static/documentation_options.js?v=c31823b9"></script>
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<script src="../../../../_static/doctools.js?v=9a2dae69"></script>
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<script src="../../../../_static/sphinx_highlight.js?v=dc90522c"></script>
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<script src="../../../../_static/jquery.js?v=5d32c60e"></script>
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<script src="../../../../_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
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<script src="../../../../_static/documentation_options.js?v=e3a9b952"></script>
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<script src="../../../../_static/doctools.js?v=9bcbadda"></script>
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<script src="../../../../_static/sphinx_highlight.js?v=dc90522c"></script>
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<script src="../../../../_static/js/theme.js"></script>
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<link rel="index" title="Index" href="../../../../genindex.html" />
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<link rel="search" title="Search" href="../../../../search.html" />
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<a href="../../../../index.html" class="icon icon-home">
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diffpy.pdfgui
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</a>
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<div class="version">
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3.1.0rc5
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</div>
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<div role="search">
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<form id="rtd-search-form" class="wy-form" action="../../../../search.html" method="get">
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<input type="text" name="q" placeholder="Search docs" aria-label="Search docs" />
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<span class="c1"># See LICENSE.txt for license information.</span>
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<span class="c1">#</span>
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<span class="c1">##############################################################################</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="sd">PDFgui Graphical User Interface for Pair Distribution Function fitting</span>
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<span class="sd">Usage: pdfgui [project.dpp]</span>
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<span class="sd"> --db-pdb use Python debugger to handle error exceptions</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="kn">from</span> <span class="nn">__future__</span> <span class="kn">import</span> <span class="n">print_function</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">__future__</span><span class="w"> </span><span class="kn">import</span> <span class="n">print_function</span>
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<span class="kn">import</span> <span class="nn">getopt</span>
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<span class="kn">import</span> <span class="nn">os</span>
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<span class="kn">import</span> <span class="nn">sys</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">getopt</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">os</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">sys</span>
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<div class="viewcode-block" id="usage">
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<a class="viewcode-back" href="../../../../api/diffpy.pdfgui.applications.html#diffpy.pdfgui.applications.pdfgui.usage">[docs]</a>
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<span class="k">def</span> <span class="nf">usage</span><span class="p">():</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">usage</span><span class="p">():</span>
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<span class="w"> </span><span class="sd">&quot;&quot;&quot;Show usage info.&quot;&quot;&quot;</span>
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<span class="n">myname</span> <span class="o">=</span> <span class="n">os</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">basename</span><span class="p">(</span><span class="n">sys</span><span class="o">.</span><span class="n">argv</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span>
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<span class="n">msg</span> <span class="o">=</span> <span class="vm">__doc__</span><span class="o">.</span><span class="n">replace</span><span class="p">(</span><span class="s2">&quot;pdfgui&quot;</span><span class="p">,</span> <span class="n">myname</span><span class="p">)</span>
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<div class="viewcode-block" id="version">
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<a class="viewcode-back" href="../../../../api/diffpy.pdfgui.applications.html#diffpy.pdfgui.applications.pdfgui.version">[docs]</a>
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<span class="k">def</span> <span class="nf">version</span><span class="p">():</span>
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<span class="kn">from</span> <span class="nn">diffpy.pdfgui</span> <span class="kn">import</span> <span class="n">__version__</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">version</span><span class="p">():</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.pdfgui</span><span class="w"> </span><span class="kn">import</span> <span class="n">__version__</span>
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<span class="nb">print</span><span class="p">(</span><span class="s2">&quot;PDFgui&quot;</span><span class="p">,</span> <span class="n">__version__</span><span class="p">)</span>
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<span class="k">return</span></div>
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<div class="viewcode-block" id="processArguments">
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<a class="viewcode-back" href="../../../../api/diffpy.pdfgui.applications.html#diffpy.pdfgui.applications.pdfgui.processArguments">[docs]</a>
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<span class="k">def</span> <span class="nf">processArguments</span><span class="p">(</span><span class="n">argv1</span><span class="p">):</span>
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<span class="w"> </span><span class="sd">&quot;&quot;&quot;Process command line arguments and store results in pdfguiglobals.</span>
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<span class="sd"> This method updates cmdopts, cmdargs and dbopts attributes in the</span>
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<span class="sd"> pdfguiglobals module.</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">processArguments</span><span class="p">(</span><span class="n">argv1</span><span class="p">):</span>
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<span class="w"> </span><span class="sd">&quot;&quot;&quot;Process command line arguments and store results in pdfguiglobals. This</span>
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<span class="sd"> method updates cmdopts, cmdargs and dbopts attributes in the pdfguiglobals</span>
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<span class="sd"> module.</span>
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<span class="sd"> argv1 -- list of command line arguments excluding the executable</span>
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<span class="sd"> Raises ValueError for more than one project file arguments or</span>
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<span class="sd"> when project is not a valid file.</span>
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<span class="sd"> &quot;&quot;&quot;</span>
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<span class="kn">from</span> <span class="nn">diffpy.pdfgui.gui</span> <span class="kn">import</span> <span class="n">pdfguiglobals</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.pdfgui.gui</span><span class="w"> </span><span class="kn">import</span> <span class="n">pdfguiglobals</span>
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<span class="n">dbopts</span> <span class="o">=</span> <span class="n">pdfguiglobals</span><span class="o">.</span><span class="n">dbopts</span>
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<span class="n">dboptions</span> <span class="o">=</span> <span class="p">[(</span><span class="s2">&quot;db-&quot;</span> <span class="o">+</span> <span class="n">o</span><span class="p">[</span><span class="mi">0</span><span class="p">])</span> <span class="k">for</span> <span class="n">o</span> <span class="ow">in</span> <span class="n">dbopts</span><span class="o">.</span><span class="n">alldebugoptions</span><span class="p">]</span>
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<div class="viewcode-block" id="main">
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<a class="viewcode-back" href="../../../../api/diffpy.pdfgui.applications.html#diffpy.pdfgui.applications.pdfgui.main">[docs]</a>
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<span class="k">def</span> <span class="nf">main</span><span class="p">():</span>
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<span class="k">def</span><span class="w"> </span><span class="nf">main</span><span class="p">():</span>
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<span class="w"> </span><span class="sd">&quot;&quot;&quot;Main entry point to PDFgui.&quot;&quot;&quot;</span>
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<span class="c1"># process arguments</span>
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<span class="n">proceed</span> <span class="o">=</span> <span class="kc">False</span>
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<span class="k">if</span> <span class="ow">not</span> <span class="n">proceed</span><span class="p">:</span>
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<span class="n">sys</span><span class="o">.</span><span class="n">exit</span><span class="p">()</span>
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<span class="c1"># initialize gui</span>
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<span class="kn">import</span><span class="w"> </span><span class="nn">diffpy.pdfgui.gui.main</span><span class="w"> </span><span class="k">as</span><span class="w"> </span><span class="nn">guimain</span>
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<span class="c1"># Catch control errors, that may happen during project</span>
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<span class="c1"># loading, before the GUI gets running</span>
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<span class="kn">from</span> <span class="nn">diffpy.pdfgui.control.controlerrors</span> <span class="kn">import</span> <span class="n">ControlError</span>
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<span class="kn">from</span><span class="w"> </span><span class="nn">diffpy.pdfgui.control.controlerrors</span><span class="w"> </span><span class="kn">import</span> <span class="n">ControlError</span>
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<span class="k">try</span><span class="p">:</span>
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<hr/>
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<div role="contentinfo">
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<p>&#169; Copyright 2024, The Trustees of Columbia University in the City of New York.</p>
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<p>&#169; Copyright 2025, The Trustees of Columbia University in the City of New York.</p>
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</div>
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Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a

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