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[WIP] French-Wilson script rs.if2#63

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[WIP] French-Wilson script rs.if2#63
tjlane wants to merge 3 commits intomainfrom
tjlane/fw-script

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@tjlane tjlane commented Jan 6, 2026

This PR implements a simple script that exposes rs's French-Wilson algorithm to the command line. Addressing #51

@tjlane tjlane changed the title [WIP [WIP] French-Wilson script rs.if2 Jan 6, 2026
@tjlane tjlane self-assigned this Jan 6, 2026
@tjlane tjlane marked this pull request as draft January 6, 2026 02:51
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tjlane commented Jan 7, 2026

@kmdalton some advice needed here regarding the FW algorithm parameters.

From a user's point of view, I'd like to hide as many of the parameters as possible (bins, bin width, sigma). Those are a bit mysterious for me, so I assume they will also be out of the domain of knowledge of a 99% of users -- and we don't provide any help/guidelines at present.

Are the defaults here robust & sane? Better: can we algorithmically pick optimal (or at least sensible) values?

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Let's chat offline. The gist is that the default parameters should work for a large range of examples, but it is probably possible and better to infer reasonable values from the inputs.

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tjlane commented Jan 14, 2026

Notes from quick chat with @kmdalton on the phone just now:

For the default parameters

  • Bandwidth estimator --> use scipy
  • Grid size --> function of number of reflections

Then, this script probably should go into rs directly.
Finally, structure factor normalization is not a well-hashed out thing in rs yet. The FW procedure depends on the normalization.

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