8000 `FormatROD` use weighted K-alpha1 and K-alpha2 wavelengths by dagewa · Pull Request #800 · cctbx/dxtbx · GitHub
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FormatROD use weighted K-alpha1 and K-alpha2 wavelengths #800

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Merged
merged 3 commits into from 8000
Mar 26, 2025

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@dagewa dagewa commented Mar 25, 2025

The best central wavelength for a monochromatic model appears to be recorded in the header as struct member dalpha12, which is the weighted average of K-alpha1 and K-alpha2 lines for Cu and Mo radiation. Use that value rather than just K-alpha1.

dagewa added 2 commits March 25, 2025 16:35
For cases where this is irrelevant (such as ED) these values all
appear to be the same.
@dagewa dagewa linked an issue Mar 25, 2025 that may be closed by this pull request
@dagewa dagewa requested a review from biochem-fan March 25, 2025 16:41
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Thank you very much. All look good.

@dagewa dagewa merged commit d44e229 into main Mar 26, 2025
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@dagewa dagewa deleted the FormatROD-use-weighted-K-alpha-1-and-2-wavelength branch March 26, 2025 08:01
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HyPix: which wavelengths to use?
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