Note
The PDFmorph application has a Command Line Interface. If you are unfamiliar with the terminal or windows command prompt, it is recommended that you consult online resources and become somewhat familiar before using PDFmorph.
PDFmorph is a Python software package designed to increase the insight researchers can obtain from measured atomic pair distribution functions (PDFs) in a model independent way. The program was designed to help a researcher answer the question: "has my material undergone a phase transition between these two measurements?"
PDFmorph makes use of several data manipulation techniques to correct for benign effects such as thermal expansion and increased thermal motion before computing and plotting a difference curve between two PDFs. One PDF is identified as the "target" PDF and the second is "morphed" by "stretching", "smearing", and "scaling". PDFmorph will vary amplitude of morphing transformations to obtain the best fit between morphed and target PDFs, then plot them along with the difference curve plotted below.
There are also a few other morphing transformations in the program.
Finally, we note that PDFmorph should work on other spectra that are not PDFs, though it has not been extensively tested beyond the PDF.
Transformation techniques (scale, smear, and stretch, respectively) utilized by PDFmorph applied sequentially on an NaCl sample
By downloading and using this software, you are agreeing to the conditions specified in the :doc:`software license <pdfmorphLICENSE>`.
PDFmorph is distributed as a software package for Anaconda Python. PDFmorph is available for all operating systems supported by Anaconda, namely for 32 and 64-bit Linux, Mac OS X, and 32 and 64-bit Windows.
As a prerequisite for PDFmorph installation, download and install Anaconda from |anaconda-download|.
Note
PDFmorph is a software which operates on any version of Python 3. Anaconda should install the latest version of Python by default, but in case you already use Anaconda for a prior release of Python, create a separate Anaconda environment py3x which will provide your preferred version of Python 3 (substitute x for your preferred release) instead of Python 2.7 or earlier.
conda create --name=py3x python=3.x conda activate py3x
On Windows use just activate py3x. Make sure that py3x environment is
activated in your shell prior to running the "install" or "update" commands
below.
PDFmorph is available from the "conda-forge" channel of Anaconda packages. Open a Terminal window or Anaconda Command Prompt on Windows and install PDFmorph using the :program:`conda` command
conda config --add channels conda-forge conda install diffpy.pdfmorph
And it should be installed! To make sure that installation has completed correctly, run the following command from your relevant conda environment
pdfmorph --version
If installed correctly, this command should return PDFmorph's current version number.
The Anaconda package sustem makes it easy to prepare and distribute software packages and bugfixes. To update the lates version of PDFmorph use
conda update diffpy.pdfmorph
With other Python distributions, the program can be updated to the latest version as follows
easy_install --upgrade diffpy.pdfmorph
To use a development version, visit the project source repository at https://github.com/diffpy/diffpy.pdfmorph and consult its README file.
- User manual (available in HTML and PDF) to be made available soon
- Installation instructions to come
- Tutorial files will be made available soon
- Please, join the :doc:`community forum <../community>` for tips, tricks, and feedback.
Paper on PDfmorph will be released soon.