report I/sigI table/graph

rs-station / careless

Merge X-ray diffraction data with Wilson's priors, variational inference, and metadata

MIT License

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report I/sigI table/graph #148

Closed DHekstra closed 3 days ago

DHekstra commented 8 months ago

One conventional measure of crystallographic data quality is a plot or table of average I/SigI versus resolution. Besides serving as a diagnostic, this also provides a way to assign a nominal resolution to the dataset based on the point where I/SigI decreases below 2. Attached is sample code that builds on the already implemented parser in stats/parser.py.

Note that I added a .txt extension (to be able to attach the file) that needs to be removed again. IsigI.py.txt

kmdalton commented 8 months ago

Thanks for this issue. It's a very good suggestion for a useful new feature. I'll assign myself, but happy to entertain pull requests as well.

kmdalton commented 3 days ago

done in #173