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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: c3b663f9a6160da4cf3c4a928f873cd7
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config: 62fe4e05ebb793c1d0e6a08343b10440
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tags: 645f666f9bcd5a90fca523b33c5a78b7

‎_modules/diffpy/pdffit2/output.html‎

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<head>
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<title>diffpy.pdffit2.output &mdash; diffpy.pdffit2 1.5.2rc1 documentation</title>
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<title>diffpy.pdffit2.output &mdash; diffpy.pdffit2 1.6.0rc0 documentation</title>
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<div role="contentinfo">
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<p>&#169; Copyright 2025, The Trustees of Columbia University in the City of New York.</p>
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<p>&#169; Copyright 2026, The Trustees of Columbia University in the City of New York.</p>
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</div>
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‎_modules/diffpy/pdffit2/pdffit.html‎

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<title>diffpy.pdffit2.pdffit &mdash; diffpy.pdffit2 1.5.2rc1 documentation</title>
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<title>diffpy.pdffit2.pdffit &mdash; diffpy.pdffit2 1.6.0rc0 documentation</title>
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<span class="sd"> data -- name of file from which to read data</span>
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<span class="sd"> stype -- &#39;X&#39; (xray) or &#39;N&#39; (neutron)</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation.</span>
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<span class="sd"> Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation. Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qdamp -- instrumental Q-resolution factor</span>
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<span class="sd"> Raises: IOError when the file cannot be read from disk</span>
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<span class="sd"> data -- string containing the contents of the data file</span>
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<span class="sd"> stype -- &#39;X&#39; (xray) or &#39;N&#39; (neutron)</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation.</span>
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<span class="sd"> Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation. Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qdamp -- instrumental Q-resolution factor</span>
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<span class="sd"> name -- tag with which to label data</span>
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<span class="sd"> &quot;&quot;&quot;</span>
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<span class="sd"> All lists must be of the same length.</span>
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<span class="sd"> stype -- &#39;X&#39; (xray) or &#39;N&#39; (neutron)</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation.</span>
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<span class="sd"> Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation. Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qdamp -- instrumental Q-resolution factor</span>
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<span class="sd"> r_data -- list of r-values</span>
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<span class="sd"> Gr_data -- list of G(r) values</span>
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<span class="sd"> The structure from which to calculate the PDF must first be imported</span>
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<span class="sd"> with the read_struct() or read_struct_string() method.</span>
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<span class="sd"> stype -- &#39;X&#39; (xray) or &#39;N&#39; (neutron)</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation.</span>
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<span class="sd"> Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qmax -- Q-value cutoff used in PDF calculation. Use qmax=0 to neglect termination ripples.</span>
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<span class="sd"> qdamp -- instrumental Q-resolution factor</span>
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<span class="sd"> rmin -- minimum r-value of calculation</span>
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<span class="sd"> rmax -- maximum r-value of calculation</span>
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<span class="w"> </span><span class="sd">&quot;&quot;&quot;Constrain(var, par[, fcon]) --&gt; Constrain a variable to a parameter.</span>
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<span class="sd"> A variable can be constrained to a number or equation string.</span>
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<span class="sd"> var -- variable to constrain, such as x(1)</span>
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<span class="sd"> par -- parameter which to constrain the variable. This can be</span>
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<span class="sd"> an integer or an equation string containing a reference</span>
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<span class="sd"> to another parameter. Equation strings use standard c++</span>
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<span class="sd"> syntax. The value of a constrained parameter is accessed</span>
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<span class="sd"> as @p in an equation string, where p is the parameter.</span>
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<span class="sd"> e.g.</span>
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<span class="sd"> &gt;&gt;&gt; constrain(x(1), 1)</span>
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<span class="sd"> &gt;&gt;&gt; constrain(x(2), &quot;0.5+@1&quot;)</span>
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<span class="sd"> fcon -- &#39;USER&#39;, &#39;IDENT&#39;, &#39;FCOMP&#39;, or &#39;FSQR&#39;</span>
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<span class="sd"> this is an optional parameter, and I don&#39;t know how it is</span>
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<span class="sd"> used!</span>
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<span class="sd"> Raises:</span>
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<span class="sd"> pdffit2.constraintError if a constraint is bad</span>
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<span class="sd"> pdffit2.unassignedError if variable does not yet exist</span>
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<span class="sd"> ValueError if variable index does not exist (e.g. lat(7))</span>
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<span class="sd"> :param var: variable to constrain, such as x(1)</span>
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<span class="sd"> :param par: parameter which to constrain the variable. This can be an</span>
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<span class="sd"> integer or an equation string containing a reference to</span>
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<span class="sd"> another parameter. Equation strings use standard C++</span>
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<span class="sd"> syntax. The value of a constrained parameter is accessed</span>
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<span class="sd"> as ``@p`` in an equation string, where ``p`` is the</span>
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<span class="sd"> parameter.</span>
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<span class="sd"> :type par: int or str</span>
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<span class="sd"> :param fcon: &#39;USER&#39;, &#39;IDENT&#39;, &#39;FCOMP&#39;, or &#39;FSQR&#39;. This is an optional</span>
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<span class="sd"> parameter; usage is currently unclear.</span>
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<span class="sd"> :type fcon: str</span>
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<span class="sd"> Example::</span>
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<span class="sd"> &gt;&gt;&gt; constrain(x(1), 1)</span>
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<span class="sd"> &gt;&gt;&gt; constrain(x(2), &quot;0.5+@1&quot;)</span>
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<span class="sd"> :raises pdffit2.constraintError: if a constraint is bad</span>
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<span class="sd"> :raises pdffit2.unassignedError: if variable does not yet exist</span>
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<span class="sd"> :raises ValueError: if variable index does not exist (e.g. lat(7))</span>
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<span class="sd"> &quot;&quot;&quot;</span>
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<span class="n">var_ref</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">__getRef</span><span class="p">(</span><span class="n">var</span><span class="p">)</span>
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<span class="n">varnc</span> <span class="o">=</span> <span class="n">_convertCallable</span><span class="p">(</span><span class="n">var</span><span class="p">)</span>
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<span class="k">if</span> <span class="n">fcon</span><span class="p">:</span>
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<p>&#169; Copyright 2025, The Trustees of Columbia University in the City of New York.</p>
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<p>&#169; Copyright 2026, The Trustees of Columbia University in the City of New York.</p>
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‎_modules/index.html‎

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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>Overview: module code &mdash; diffpy.pdffit2 1.5.2rc1 documentation</title>
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<title>Overview: module code &mdash; diffpy.pdffit2 1.6.0rc0 documentation</title>
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<p>&#169; Copyright 2025, The Trustees of Columbia University in the City of New York.</p>
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<p>&#169; Copyright 2026, The Trustees of Columbia University in the City of New York.</p>
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‎_sources/license.rst.txt‎

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to publication, we ask that you acknowledge use of the program by citing
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the following paper in your publication:
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C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, Th. Proffen
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and S. J. L. Billinge, PDFfit2 and PDFgui: computer programs for studying nanostructure
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in crystals (https://stacks.iop.org/0953-8984/19/335219), *J. Phys.: Condens. Matter*, 19, 335219 (2007)
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```
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C. L. Farrow, P. Juhás, J. W. Liu, D. Bryndin, E. S. Božin, J. Bloch, Th. Proffen
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and S. J. L. Billinge, PDFfit2 and PDFgui: computer programs for studying nanostructure
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in crystals (https://stacks.iop.org/0953-8984/19/335219), *J. Phys.: Condens. Matter*, 19, 335219 (2007)
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```
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Copyright 2006-2007, Board of Trustees of Michigan State University,
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Copyright 2008-2025, Board of Trustees of Columbia University in the
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city of New York. (Copyright holder indicated in each source file).
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Copyright 2008-2025, Board of Trustees of Columbia University in the city of New York.
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(Copyright holder indicated in each source file).
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For more information please visit the project web-page:
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http://www.diffpy.org/
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or email Prof. Simon Billinge at sb2896@columbia.edu
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[http://www.diffpy.org/](http://www.diffpy.org/)
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or email Prof. Simon Billinge at [sb2896@columbia.edu](mailto:sb2896@columbia.edu)
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Redistribution and use in source and binary forms, with or without
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modification, are permitted provided that the following conditions are met:

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