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<title>diffpy.structure &mdash; diffpy.structure 3.1.0 documentation</title>
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diffpy.structure
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3.1.0
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<li class="toctree-l1"><a class="reference internal" href="../../api/diffpy.structure.html">Package API</a></li>
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<h1>Source code for diffpy.structure</h1><div class="highlight"><pre>
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<span></span><span class="ch">#!/usr/bin/env python</span>
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<span class="c1">##############################################################################</span>
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<span class="c1">#</span>
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<span class="c1"># (c) 2024 The Trustees of Columbia University in the City of New York.</span>
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<span class="c1"># All rights reserved.</span>
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<span class="c1">#</span>
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<span class="c1"># File coded by: Billinge Group members and community contributors.</span>
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<span class="c1">#</span>
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<span class="c1"># See GitHub contributions for a more detailed list of contributors.</span>
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<span class="c1"># https://github.com/diffpy/diffpy.structure/graphs/contributors</span>
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<span class="c1">#</span>
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<span class="c1"># See LICENSE.rst 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;classes related to structure of materials</span>
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<span class="sd">Classes:</span>
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<span class="sd"> Atom</span>
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<span class="sd"> Lattice</span>
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<span class="sd"> Structure</span>
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<span class="sd"> PDFFitStructure</span>
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<span class="sd">Exceptions:</span>
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<span class="sd"> StructureFormatError</span>
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<span class="sd"> LatticeError</span>
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<span class="sd"> SymmetryError</span>
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<span class="sd">&quot;&quot;&quot;</span>
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<span class="c1"># Interface definitions ------------------------------------------------------</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.atom</span> <span class="kn">import</span> <span class="n">Atom</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.lattice</span> <span class="kn">import</span> <span class="n">Lattice</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.pdffitstructure</span> <span class="kn">import</span> <span class="n">PDFFitStructure</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.structure</span> <span class="kn">import</span> <span class="n">Structure</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.structureerrors</span> <span class="kn">import</span> <span class="n">LatticeError</span><span class="p">,</span> <span class="n">StructureFormatError</span><span class="p">,</span> <span class="n">SymmetryError</span>
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<span class="c1"># obtain version information</span>
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<span class="sd">&quot;&quot;&quot;Crystal structure container and parsers for structure formats.&quot;&quot;&quot;</span>
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<span class="c1"># package version</span>
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<span class="kn">from</span> <span class="nn">diffpy.structure.version</span> <span class="kn">import</span> <span class="n">__version__</span>
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<span class="c1"># top level routines</span>
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<div class="viewcode-block" id="loadStructure">
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<a class="viewcode-back" href="../../api/diffpy.structure.html#diffpy.structure.loadStructure">[docs]</a>
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<span class="k">def</span> <span class="nf">loadStructure</span><span class="p">(</span><span class="n">filename</span><span class="p">,</span> <span class="n">fmt</span><span class="o">=</span><span class="s2">&quot;auto&quot;</span><span class="p">,</span> <span class="o">**</span><span class="n">kw</span><span class="p">):</span>
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<span class="w"> </span><span class="sd">&quot;&quot;&quot;</span>
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<span class="sd"> Load new structure object from the specified file.</span>
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<span class="sd"> Parameters</span>
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<span class="sd"> ----------</span>
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<span class="sd"> filename : str</span>
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<span class="sd"> Path to the file to be loaded.</span>
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<span class="sd"> fmt : str, optional</span>
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<span class="sd"> Format of the structure file such as &#39;cif&#39; or &#39;xyz&#39;. Must be</span>
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<span class="sd"> one of the formats listed by the `parsers.inputFormats` function.</span>
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<span class="sd"> When &#39;auto&#39;, all supported formats are tried in a sequence.</span>
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<span class="sd"> kw : misc, optional</span>
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<span class="sd"> Extra keyword arguments that are passed to `parsers.getParser`</span>
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<span class="sd"> function. These configure the dedicated Parser object that</span>
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<span class="sd"> is used to read content in filename.</span>
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<span class="sd"> Returns</span>
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<span class="sd"> -------</span>
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<span class="sd"> stru : `Structure`, `PDFFitStructure`</span>
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<span class="sd"> The new Structure object loaded from the specified file.</span>
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<span class="sd"> Return a more specific PDFFitStructure type for &#39;pdffit&#39;</span>
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<span class="sd"> and &#39;discus&#39; formats.</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.structure.parsers</span> <span class="kn">import</span> <span class="n">getParser</span>
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<span class="n">p</span> <span class="o">=</span> <span class="n">getParser</span><span class="p">(</span><span class="n">fmt</span><span class="p">,</span> <span class="o">**</span><span class="n">kw</span><span class="p">)</span>
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<span class="n">rv</span> <span class="o">=</span> <span class="n">p</span><span class="o">.</span><span class="n">parseFile</span><span class="p">(</span><span class="n">filename</span><span class="p">)</span>
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<span class="k">return</span> <span class="n">rv</span></div>
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<span class="c1"># silence pyflakes checker</span>
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<span class="k">assert</span> <span class="n">StructureFormatError</span> <span class="ow">and</span> <span class="n">LatticeError</span> <span class="ow">and</span> <span class="n">SymmetryError</span>
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<span class="k">assert</span> <span class="n">Atom</span>
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<span class="k">assert</span> <span class="n">Lattice</span>
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<span class="k">assert</span> <span class="n">Structure</span>
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<span class="k">assert</span> <span class="n">PDFFitStructure</span>
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<span class="c1"># silence the pyflakes syntax checker</span>
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<span class="k">assert</span> <span class="n">__version__</span> <span class="ow">or</span> <span class="kc">True</span>
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<span class="c1"># End of file</span>
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</pre></div>
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