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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: b508facb6a88b41c4b4521f1ec2ecccb
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config: 23ad2882cfba193ad3f092287fb608f9
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tags: 645f666f9bcd5a90fca523b33c5a78b7

‎NSFnugget.html‎

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<html xmlns="http://www.w3.org/1999/xhtml">
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<head>
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<meta http-equiv="X-UA-Compatible" content="IE=Edge" />
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<meta http-equiv="Content-Type" content="text/html; charset=utf-8" />
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<title>Enabling new science in nanoscale structure characterization of complex materials &#8212; DiffPy documentation</title>
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<link rel="stylesheet" href="_static/basic.css" type="text/css" />
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<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
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<link rel="stylesheet" href="_static/bootswatch-3.1.0/cerulean/bootstrap.min.css" type="text/css" />
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<link rel="stylesheet" href="_static/bootstrap-sphinx.css" type="text/css" />
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<link rel="stylesheet" href="_static/diffpy-styles.css" type="text/css" />
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<script type="text/javascript">
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var DOCUMENTATION_OPTIONS = {
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URL_ROOT: './',
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VERSION: '',
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COLLAPSE_INDEX: false,
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FILE_SUFFIX: '.html',
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HAS_SOURCE: true,
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SOURCELINK_SUFFIX: '.txt'
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};
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</script>
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<script type="text/javascript" id="documentation_options" data-url_root="./" src="_static/documentation_options.js"></script>
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<script type="text/javascript" src="_static/jquery.js"></script>
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<script type="text/javascript" src="_static/underscore.js"></script>
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<script type="text/javascript" src="_static/doctools.js"></script>
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<meta name='viewport' content='width=device-width, initial-scale=1.0, maximum-scale=1'>
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<meta name="apple-mobile-web-app-capable" content="yes">
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</head>
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<body>
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</head><body>
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<div id="navbar" class="navbar navbar-inverse navbar-default navbar-fixed-top">
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<div class="container">
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<li><a href="products/pdfgui.html">PDFgui</a></li>
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<li><a href="products/SrMise.html">SrMise</a></li>
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<li><a href="products/mPDF.html">mPDF</a></li>
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<li><a href="products/xinterpdf.html">xINTERPDF</a></li>
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<li><a href="products/pythonpackages.html">Python Packages</a></li>
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</ul>
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</li>

‎_images/xinterpdf.png‎

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‎_sources/index.rst.txt‎

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.. _national science foundation: http://www.nsf.gov/
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.. _department of energy, office of basic energy sciences: http://science.energy.gov/bes/
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.. _department of energy, office of basic energy sciences: https://science.energy.gov/bes/
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.. _brookhaven national laboratory: http://www.bnl.gov/
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products/pythonpackages
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products/SrMise
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products/mPDF
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products/xinterpdf

‎_sources/products/diffpycmi/contents.rst.txt‎

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density, and X-ray/neutron scattering information.
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* - `libobjcryst`_
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- `doc <http://vincefn.net/ObjCryst/>`__
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- `doc <https://vincefn.net/ObjCryst/>`__
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- ObjCryst++, crystallographic library for C++ re-packaged for
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installation as a shared library.
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‎_sources/products/xinterpdf.rst.txt‎

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#########
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xINTERPDF
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#########
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xINTERPDF is a Python GUI program for analyzing X-ray pair distribution
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function (PDF) data of organic compounds collected at synchrotron and/or
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laboratory X-ray sources. It uses DiffPy-CMI as a backend for simulation
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of PDFs.
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Currently it supports:
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* The study of intermolecular interaction (e.g. hydrogen bonds) by
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subtracting out the scattering signal(s) of single molecule(s) in real
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space.
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* The PDF model fit of the crystalline organic compound using the method
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proposed by Prill *et al*. (`J. Appl. Crystallogr., 48, 171-178, 2015
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<http://scripts.iucr.org/cgi-bin/paper?S1600576714026454>`__).
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* The phase quantification of physical mixtures of organics.
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* Generate Score/Scree plots based on Principle Component Analysis (PCA).
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A video demo about installation and usage is available at
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https://www.youtube.com/watch?v=lAFZ5VYEH1g. The code for xINTERPDF
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is hosted on `GitHub <https://github.com/curieshicy/xINTERPDF>`__.
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.. figure:: ../images/xinterpdf.png
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:align: center
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This is a first release of the program (v.0.1.0). Comments and
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suggestions are welcome. Please send an email to Chenyang Shi at
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cs3000@columbia.edu or post your questions to `diffpy-users`_
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Google Group.
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Getting Started
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===============
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The xINTERPDF package requires Python 2.7 and the following dependency packages:
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* ``NumPy`` - Numerical mathematics and fast array operations for Python
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* ``SciPy`` - Scientific libraries for Python
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* ``matplotlib`` - Python plotting library
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* ``Scikit-Learn`` - Python machine learning library; its PCA module is called.
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* ``diffpy-cmi`` - Versatile Python packages for simulation of atomic pair distribution functions
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* ``Tkinter`` - Python default library for creation of graphical user interface
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See the :doc:`xINTERPDF license <xinterpdflicense>` for terms and conditions of use.
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Installation
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------------
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xINTERPDF can be installed on Linux and Mac OS machines. The recommended
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way to install this package is through conda. Please visit
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https://www.continuum.io/downloads, and select Python 2.7 version
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to download and install. Once conda is installed, you can follow the
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steps below to install xINTERPDF.
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*Step 1: Add the diffpy conda channel to your conda configuration.* ::
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conda config --add channels diffpy
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*Step 2: Create a virtural environment and install the program there.* ::
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conda create –c curieshicy –n xinterpdf xinterpdf
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This command first adds a *curieshicy* channel, then creates a virtual
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environment *xinterpdf*, before finally install the *xinterpdf* program.
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Note that you can name the environment anything you choose by passing it
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a different name after the *-n* flag in the command.
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*Step 3: Activate the virtual environment and start the program.* ::
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source activate xinterpdf
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xinterpdf
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The first command starts the virtual environment and the second invokes
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the main GUI window of the xINTERPDF program.
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User Guide
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----------
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Please see `user manual <../doc/xinterpdf/xINTERPDF_User_Guide_20180615.pdf>`__
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for more details.
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References
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----------
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If you use this software in a research work which leads to publication,
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we ask you to acknowledge the use of xINTERPDF by citing the following
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papers:
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* |citeShiJac18|
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* |citeJuhasAca15|
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.. include:: ../abbreviations.txt
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.. toctree::
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:hidden:
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xinterpdflicense

‎_sources/products/xinterpdflicense.rst.txt‎

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.. this page only contains the LICENSE text for xINTERPDF
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.. title:: xINTERPDF License
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.. literalinclude:: xinterpdflicense.txt
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:language: text

‎_static/basic.css‎

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width: 80%;
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padding: 0.25em;
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box-sizing: border-box;
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}
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div.sphinxsidebar #searchbox input[type="submit"] {
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float: left;
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width: 20%;
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border-left: none;
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}
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‎_static/doctools.js‎

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if (pos >= 0 && !jQuery(node.parentNode).hasClass(className)) {
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!jQuery(node.parentNode).hasClass("nohighlight")) {
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‎_static/documentation_options.js‎

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var DOCUMENTATION_OPTIONS = {
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URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
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VERSION: '',
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LANGUAGE: 'None',
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COLLAPSE_INDEX: false,
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FILE_SUFFIX: '.html',
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HAS_SOURCE: true,
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SOURCELINK_SUFFIX: '.txt'
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};

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