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.. include:: ../abbreviations.txt | ||
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PDFmorph | ||
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Overview | ||
======== | ||
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.. 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. | ||
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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?" | ||
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PDFmorph makes use of several data manipulation techniques to correct for benign | ||
There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. @sbillinge I shortened the description a little bit here - please let me know if it's too detrimental to the content itself! There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. It is good. Make sure there is a pointer to the user manual documentation btw, please make an issue to check all the docstrings. There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. There's no manual in the diffpy.pdfmorph master, so I assume I'll have to link that once I make it, right? and will do on the docstrings issue! Would that be for this particular PR? There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. package specific doc should go to diffpy.pdfmorph repo in a different PR. You will need to create a special branch named `gh-pages so github will build the website for you automatically. We can talk about more details in person. There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. Sounds good! I'll grab you when you come back There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more.
actually the best would be to publish package docs on readthedocs.io, for example the docs for diffpy.structure are at https://diffpystructure.readthedocs.io/en/stable. I have a TODO issue #22 to stop hosting manual at the gh-pages branch and move it over to RTD. This should eventually happen for all diffpy packages. There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. I'll get started on that! Thank you @pavoljuhas. So publishing on rtd is what we would want to do for the documentation for all of diffpy? Sounds like a decent project! There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more.
Yes, I think it would save a lot of work and keep the manuals in sync with the source code. There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. @pavoljuhas would you mind providing the source for the diffpy.structure that was published on readthedocs? That would be really helpful, thanks! There was a problem hiding this comment. Choose a reason for hiding this commentThe reason will be displayed to describe this comment to others. Learn more. The RTD page is rebuild on pushes to https://github.com/diffpy/diffpy.structure repo with the manual sources in Setting up an RTD build for PDFmorph should be an issue in the pdfmorph project. |
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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. | ||
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There are also a few other morphing transformations in the program. | ||
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Finally, we note that PDFmorph should work on other spectra that are not PDFs, | ||
though it has not been extensively tested beyond the PDF. | ||
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.. PDFmorph will soon be included in :doc:`xPDFsuite <xPDFsuite>`, a powerful end-to-end software for X-ray PDF analysis. PxPDFsuite 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. | ||
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.. figure:: ../images/pdfmorph_nacl_ex.png | ||
:align: center | ||
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Transformation techniques (scale, smear, and stretch, respectively) | ||
utilized by PDFmorph applied sequentially on an NaCl sample | ||
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Installation | ||
============ | ||
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By downloading and using this software, you are agreeing to the conditions | ||
specified in the :doc:`software license <pdfmorphLICENSE>`. | ||
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PDFmorph is distributed as a software package for `Anaconda Python <https://www.continuum.io>`__. | ||
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. | ||
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As a prerequisite for PDFmorph installation, download and install Anaconda | ||
from |anaconda-download|. | ||
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.. 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. :: | ||
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conda create --name=py3x python=3.x | ||
conda activate py3x | ||
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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. | ||
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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 :: | ||
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conda config --add channels conda-forge | ||
conda install diffpy.pdfmorph | ||
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And it should be installed! To make sure that installation has completed correctly, | ||
run the following command from your relevant conda environment :: | ||
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pdfmorph --version | ||
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If installed correctly, this command should return PDFmorph's current version number. | ||
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PDFmorph Updates | ||
================ | ||
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The Anaconda package sustem makes it easy to prepare and distribute software | ||
packages and bugfixes. To update the lates version of PDFmorph use :: | ||
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conda update diffpy.pdfmorph | ||
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With other Python distributions, the program can be updated to the latest version | ||
as follows :: | ||
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easy_install --upgrade diffpy.pdfmorph | ||
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To use a development version, visit the project source repository at | ||
https://github.com/diffpy/diffpy.pdfmorph and consult its README file. | ||
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Documentation/Help | ||
================== | ||
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0.0.1 - latest | ||
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---------------------- | ||
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* 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. | ||
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References | ||
========== | ||
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Paper on PDfmorph will be released soon. |
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.. This page only contains the LICENSE text for PDFmorph | ||
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.. title:: PDFmorph License | ||
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.. literalinclude:: pdfmorph_license.txt | ||
:language: text |
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This program is part of the DiffPy open-source projects at Columbia | ||
University and is available subject to the conditions and terms laid out below. | ||
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Copyright © 2009-2019, Trustees of Columbia University in the City of New York, | ||
all rights reserved. | ||
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For more information please visit the diffpy web-page at http://diffpy.org or | ||
email Prof. Simon Billinge at [email protected]. | ||
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Redistribution and use in source and binary forms, with or without | ||
modification, are permitted provided that the following conditions are met: | ||
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* Redistributions of source code must retain the above copyright notice, this | ||
list of conditions and the following disclaimer. | ||
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* Redistributions in binary form must reproduce the above copyright notice, | ||
this list of conditions and the following disclaimer in the documentation | ||
and/or other materials provided with the distribution. | ||
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* Neither the names of COLUMBIA UNIVERSITY, MICHIGAN STATE UNIVERSITY nor the | ||
names of their contributors may be used to endorse or promote products | ||
derived from this software without specific prior written permission. | ||
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THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND | ||
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED | ||
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE | ||
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE | ||
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL | ||
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR | ||
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER | ||
CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, | ||
OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE | ||
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. |
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