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48 changes: 45 additions & 3 deletions README.rst
Original file line number Diff line number Diff line change
Expand Up @@ -35,9 +35,30 @@
.. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue
:target: https://github.com/diffpy/diffpy.labpdfproc/issues

Tools for processing x-ray powder diffraction data from laboratory sources
Tools for processing x-ray powder diffraction data from laboratory sources.

* LONGER DESCRIPTION HERE
PDFgetX3 has revolutionized how PDF methods can be applied to solve nanostructure problems.
However, the program was designed for use with Rapid Acquisition PDF (RAPDF) data from synchrotron sources.
A key approximation inherent in the use of PDFgetX3 for RAPDF data is that absorption effects are negligible.
This is typically not the case for laboratory x-ray diffractometers, where absorption effects can be significant.

This app is designed to preprocess data from laboratory x-ray diffractometers before using PDFgetX3 to obtain PDFs.
The app currently carries out an absorption correction assuming a parallel beam capillary geometry
which is the most common geometry for lab PDF measurements.

The theory is described in the following paper:

An ad hoc Absorption Correction for Reliable
Pair-Distribution Functions from Low Energy x-ray Sources
Yucong Chen, Till Schertenleib, Andrew Yang, Pascal Schouwink,
Wendy L. Queen and Simon J. L. Billinge, in preparation.

The related experimental data acquisition protocols are described in the following paper:

Protocols for Obtaining Reliable PDFs from Laboratory
x-ray Sources Using PDFgetX3,
Till Schertenleib, Daniel Schmuckler, Yucong Chen, Geng Bang Jin,
Wendy L. Queen and Simon J. L. Billinge, in preparation.

For more information about the diffpy.labpdfproc library, please consult our `online documentation <https://diffpy.github.io/diffpy.labpdfproc>`_.

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pip install .

Example
-------

Navigate to the directory that contains 1D diffraction patterns that you would like to process.
Activate the conda environment (`conda activate diffpy.labpdfproc_env`) that contains the package and run the following command ::

labpdfproc <muD> <path/to/inputfile.txt>

Here replace <muD> with the value of muD for your sample
and <path/to/inputfile.txt> with the path and filename of your input file.
For example, if the uncorrected data case is called zro2_mo.xy and is in the current directory
and it has a muD of 2.5 then the command would be ::

labpdfproc 2.5 zro2_mo.xy

Please type ::

labpdfproc --help

for more information on the available options.

Support and Contribute
----------------------

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Improvements and fixes are always appreciated.

Before contribuing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.
Before contributing, please read our `Code of Conduct <https://github.com/diffpy/diffpy.labpdfproc/blob/main/CODE_OF_CONDUCT.rst>`_.

Contact
-------
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