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.. |citeShiJac18| replace::
C.Shi,
xINTERPDF: a GUI program for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data, under review, *J. Appl. Cryst.*, (2018).
C. Shi,
xINTERPDF: a GUI program for analyzing intermolecular pair
distribution functions of organic compounds from X-ray total
scattering data, under review, *J. Appl. Cryst.*, (2018).
64 changes: 43 additions & 21 deletions products/xinterpdf.rst
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##########
#########
xINTERPDF
##########

xINTERPDF is a Python GUI program for analyzing X-ray pair distribution function (PDF) data of organic compounds collected at synchrotron and/or laboratory X-ray sources. It uses DiffPy-CMI as a backend for simulation of PDFs.

Currently it supports:

* The study of intermolecular interaction (e.g. hydrogen bonds) by subtracting out the scattering signal(s) of single molecule(s) in real space.
* The PDF model fit of the crystalline organic compound using the method proposed by Prill *et al*. (`J. Appl. Cryst., 48, 171-178, 2015 <http://scripts.iucr.org/cgi-bin/paper?S1600576714026454>`__).
* The phase quantification of physical mixtures of organics.
#########

xINTERPDF is a Python GUI program for analyzing X-ray pair distribution
function (PDF) data of organic compounds collected at synchrotron and/or
laboratory X-ray sources. It uses DiffPy-CMI as a backend for simulation
of PDFs.

Currently it supports:

* The study of intermolecular interaction (e.g. hydrogen bonds) by
subtracting out the scattering signal(s) of single molecule(s) in real
space.
* The PDF model fit of the crystalline organic compound using the method
proposed by Prill *et al*. (`J. Appl. Cryst., 48, 171-178, 2015
<http://scripts.iucr.org/cgi-bin/paper?S1600576714026454>`__).
* The phase quantification of physical mixtures of organics.
* Generate Score/Scree plots based on Principle Component Analysis (PCA).

A video demo about installation and usage is available at `https://www.youtube.com/watch?v=lAFZ5VYEH1g <https://www.youtube.com/watch?v=lAFZ5VYEH1g>`__. The code for xINTERPDF is hosted at `GitHub page <https://github.com/curieshicy/xINTERPDF>`__.
A video demo about installation and usage is available at
`https://www.youtube.com/watch?v=lAFZ5VYEH1g
<https://www.youtube.com/watch?v=lAFZ5VYEH1g>`__. The code for xINTERPDF
is hosted at `GitHub page <https://github.com/curieshicy/xINTERPDF>`__.



.. figure:: ../images/xinterpdf.png
:align: center

This is a first release of the program (v.0.1.0). Comments and suggestions are welcome. Please send an email to Chenyang Shi at cs3000@columbia.edu and/or post your questions at diffpy-users Google Groups.

This is a first release of the program (v.0.1.0). Comments and
suggestions are welcome. Please send an email to Chenyang Shi at
cs3000@columbia.edu and/or post your questions at diffpy-users
Google Groups.

Getting Started
=================
===============

The xINTERPDF package requires Python 2.7 and the following dependency packages:

Expand All @@ -38,7 +50,12 @@ See the :doc:`xINTERPDF license <xinterpdflicense>` for terms and conditions of
Installation
------------

xINTERPDF can be installed on Linux and macOS machines. The recommended way to install this package is through conda. Please visit `https://www.continuum.io/downloads <https://www.continuum.io/downloads>`__, and select Python 2.7 version to download and install. Once conda is installed, you can follow the steps below to install xINTERPDF.
xINTERPDF can be installed on Linux and macOS machines. The recommended
way to install this package is through conda. Please visit
`https://www.continuum.io/downloads
<https://www.continuum.io/downloads>`__, and select Python 2.7 version
to download and install. Once conda is installed, you can follow the
steps below to install xINTERPDF.

*Step 1: Add the diffpy conda channel to your conda configuration.* ::

Expand All @@ -48,28 +65,33 @@ xINTERPDF can be installed on Linux and macOS machines. The recommended way to i

conda create –c curieshicy –n xinterpdf xinterpdf

This command first adds a *curieshicy* channel, then creates a virtual environment *xinterpdf*, before finally install the *xinterpdf* program. Note that you can name the environment anything you choose by passing it a different name after the *-n* flag in the command.
This command first adds a *curieshicy* channel, then creates a virtual
environment *xinterpdf*, before finally install the *xinterpdf* program.
Note that you can name the environment anything you choose by passing it
a different name after the *-n* flag in the command.

*Step 3: Activate the virtual environment and start the program.* ::

source activate xinterpdf
xinterpdf
xinterpdf

The first command starts the virtual environment and the second invokes the main GUI window of the xINTERPDF program.
The first command starts the virtual environment and the second invokes
the main GUI window of the xINTERPDF program.

User Guide
-------------
----------

Please see `User manual <../doc/xinterpdf/xINTERPDF_User_Guide_20180615.pdf>`__
for more details.

References
-------------
----------

If you use this software in a research work which leads to publication,
we ask you to acknowledge the use of xINTERPDF by citing the following
papers:

* |citeShiJac18|
* |citeShiJac18|
* |citeJuhasAca15|


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