Add xinterpdf #18
Add xinterpdf #18
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pavoljuhas
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pavoljuhas
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good start, but needs some updates.
products/xinterpdf.rst
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| xINTERPDF | ||
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| xINTERPDF is a Python GUI program for analyzing X-ray pair distribution function (PDF) data of organic compounds collected at synchrotron and/or laboratory X-ray sources. It uses DiffPy-CMI as a backend for simulation of PDFs. Currently it supports (1) The study of intermolecular interaction (e.g. hydrogen bonds) by subtracting out the scattering signal(s) of single molecule(s) in real space. (2) The PDF model fit of the crystalline organic compound using the method proposed by Prill et al. (*J. Appl. Cryst.*, **48**, 171-178, 2015.) (3) The phase quantification of physical mixtures of organics. (4) Generate Score/Scree plots based on Principle Component Analysis (PCA). |
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- consider changing to numbered list
- convert J. Appl. Cryst., ... to a hyperlink to http://dx.doi.org/10.1107/S1600576714026454
products/xinterpdf.rst
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| User Guide | ||
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| Please see `User manual <https://github.com/curieshicy/xINTERPDF/blob/master/xINTERPDF_User_Guide_20180615.pdf>`__ |
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Please copy the user guide into the static_root/doc/xinterpdf folder and link it as
<../doc/xinterpdf/xINTERPDF_User_Guide_20180615.pdf>`__
It is better to have all documentation served from diffpy.org.
products/xinterpdf.rst
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| Please see `User manual <https://github.com/curieshicy/xINTERPDF/blob/master/xINTERPDF_User_Guide_20180615.pdf>`__ | ||
| for more details. | ||
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| Reference |
products/xinterpdf.rst
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| papers: | ||
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| * Chenyang Shi, “xINTERPDF: a GUI program for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data”, under review, *J. Appl. Cryst.*, 2018. | ||
| * Pavol Juhás, Christopher L. Farrow, Xiaohao Yang, Kevin R. Knox, and Simon J. L. Billinge, “Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems”, *Acta Crystallogr. A*, **71**, 562-568, 2015. |
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Please replace with abbreviation |citeJuhasAca15|. You will also need to add the following line to the end of the rst file:
.. include:: ../abbreviations.txt
products/xinterpdf.rst
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| we ask you to acknowledge the use of xINTERPDF by citing the following | ||
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| * Chenyang Shi, “xINTERPDF: a GUI program for analyzing intermolecular pair distribution functions of organic compounds from X-ray total scattering data”, under review, *J. Appl. Cryst.*, 2018. |
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Please add abbreviation |citeShiJac18| into the abbreviations.txt file using the same style as other entries there.
Then cite here as |citeShiJac18|. This will let us reuse it in the Publications page when accepted.
GNUmakefile
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| @@ -0,0 +1,2 @@ | |||
| include Makefile | |||
| PUBLISHBRANCH = gh-pages | |||
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Please delete this file. It is intended for your working copy only and should not be committed.
Its purpose is to setup preview page under your account rather than to diffpy.org.
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Pavol, |
And fix trailing blanks from `git diff --check`. No change in content.
Add link to diffpy-users. Fix few typos.
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@curieshicy - I made a few corrections, see 541c76b...172b0c8. |
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Pavol,
I followed your instructions and arrived at this pull request step. If you see issues, please free to reject.