Scattering Correlations in Python (SCORPY)

Software
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Hello! I’d like to share with you a python package I wrote during my PhD for calculating scattering correlations in python (SCORPY). In fluctuation x-ray scattering (FXS), the distribution of pairs of intensity points in reciprocal space are calculated, which can be used to determine aspects of local structure in materials. The focus of my PhD was how FXS can be used in aiding protein crystal structure determination. In this paper, I used the scattering correlations function (the distribution of pairs of intensity) from crystals to recover the single crystal reciprocal space function. One advantage of FXS is that it can be calculated from multiple identical scattering objects in random orientations in the beam at once, complimenting serial crystallography.

You can contact me at patrick[dot]adams[at]icm[dot]uu[dot]se. RS-Station sounds like a great initiative and I’d love to be a part of it!

https://journals.iucr.org/m/issues/2024/04/00/it5033/index.html

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Welcome @YellowSub17, SCORPY looks like a cool project! I’d be happy to help you set up category for it on this forum if you’d like. The idea behind this forum is that it should be for all structural sciences software projects whether RS affiliated or not. I’d say SCORPY certainly qualifies.

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Hey @YellowSub17 and thanks for sharing your work! Looks cool, I’ll have to read the paper and check out the code. I kinda think we should add a list of cool projects to the website, which could include projects like yours.

If you would be interested in writing a blog post about your work, we could post it, too.

Last, let me add you to our slack. It’s a bit quiet but we’re hoping to grow, so feel free to spread the word!

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