PDFgui

Overview

For users who do not have the expertise or necessity for command line analysis, PDFgui is a convenient and easy to use graphical front end for the PDFfit2 refinement program. It is capable of full-profile fitting of the atomic pair distribution function (PDF) derived from x-ray or neutron diffraction data and comes with built in graphical and structure visualization capabilities.

PDFgui is also included in xPDFsuite, a powerful end-to-end software for X-ray PDF analysis. xPDFsuite is designed for flexible, high throughput PDF analyses and contains many features for interrogating, comparing and modeling data as well as simply doing data reduction.

../_images/PDFgui_screenshot_small.png

Screen-shot of PDFgui during a refinement of multiple data-sets

Installation

By downloading and using this software you are agreeing to the conditions specified in the software license.

PDFgui is distributed as a software package for Anaconda Python. PDFgui is available for all operating systems supported by Anaconda, namely for Linux, Mac OS X, and Windows.

As a prerequisite for PDFgui installation, download and install Anaconda Python from https://www.anaconda.com/distribution.

Important

As of July 2019 Anaconda stopped providing older versions of several packages that are required by PDFgui (details here). We are working on making PDFgui compatible with the current set of Anaconda packages. In the meantime you must re-activate the old packages as follows

conda update -n base conda
conda config --set restore_free_channel true

PDFgui is available from the “diffpy” channel of Anaconda packages. Because PDFgui requires Python 2.7 and wxpython 3, it is strongly recommended to install it in a dedicated Anaconda environment py27. To do so open a Terminal window or Anaconda Command Prompt on Windows and use the conda command as follows

conda config --add channels diffpy
conda create --name=py27 python=2.7
conda activate py27
conda install "diffpy.pdfgui>=1.1.2"

All done. To start PDFgui enter pdfgui command in a Terminal or use the DiffPy start menu on Windows. PDFgui can be also started from the Launcher application included with Anaconda.

Note

To start PDFgui from a Terminal make sure py27 is the active Anaconda environment:

conda activate py27

Alternatively you can add the following line to your shell startup file .bashrc to define an alias which will work in any Anaconda environment

alias pdfgui="/path/to/py27/bin/pdfgui"

where /path/to needs to be adjusted according to the output of which pdfgui command.

PDFgui updates

The Anaconda package system makes it easy to prepare and distribute software updates and bugfixes. To update to the latest version of PDFgui use

conda update --channel=diffpy diffpy.pdfgui

To use a bleeding edge development version, visit the project source repository at https://github.com/diffpy/diffpy.pdfgui and consult its README file.

Other versions

When Anaconda Python is not available, PDFgui can be installed from sources. The latest source package is at the Python Package Index and the prior versions are at https://github.com/diffpy/diffpy.pdfgui/releases. See the README document for further details on installation from sources,

Finally, here are the previous single-file installers. Although quite outdated, they might be handy if there is some problem with Anaconda or if one needs to install without Internet connection.

Name

Date

Size

Description

diffpy-1.0-r3067.exe

2009-04-10

21.5 M

Windows self extracting installer

diffpy-1.0-r3067.tgz

2009-04-10

6.4 M

Linux and Mac tarball

MD5 check sums for these installer files are available here.

Documentation and help