Introduction

PDFgetX3 is a simple yet powerful program for converting X-ray powder diffraction data to atomic Pair Distribution Functions (PDFs). PDFgetX3 can be used in a batch mode to convert a series of data files without user intervention. PDFgetX3 can be also run in an interactive mode that allows to control process parameters and plot the PDFs and any intermediate results. Users can interactively tune the PDF processing parameters, visualize their effect on the results and adjust them to their optimum values. The PDFgetX3 software comes with a Python library of PDF processing functions, which can be easily used in custom Python scripts.

License notice

Use of this software is subject to and permitted only under a separate, written Use License granted by Columbia University. If you or your employer is not a party to such an agreement, then your use of this software is prohibited. If you don’t know whether or not your anticipated use is under a license, you must contact Prof. Simon Billinge at sb2896@columbia.edu. Use of this software without a license is prohibited.

Copyright 2009-2018, Trustees of Columbia University in the City of New York.

For more information please email Prof. Simon Billinge at sb2896@columbia.edu

Authors

This code was written by members of the Billinge Group at Columbia University including:

Pavol Juhás, Timur Davis, Christopher Farrow, Simon Billinge.

Reference

If you use this program for a scientific research that leads to publication, we ask that you acknowledge use of the program by citing the following paper in your publication:

P. Juhás and T. Davis, C. L. Farrow, S. J. L. Billinge PDFgetX3: A rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions, J. Appl. Cryst. 46, 560-566 (2013)