diff --git a/README.rst b/README.rst index 754fd4b..58a48d5 100644 --- a/README.rst +++ b/README.rst @@ -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 `_. @@ -85,6 +106,27 @@ and run the following :: 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 + +Here replace with the value of muD for your sample +and 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 ---------------------- @@ -113,7 +155,7 @@ trying to commit again. Improvements and fixes are always appreciated. -Before contribuing, please read our `Code of Conduct `_. +Before contributing, please read our `Code of Conduct `_. Contact -------