French-Wilson script

[tjlane]

@kmdalton what do you think? If you guys have a good implementation, a simple CLI utility to turn intensities into SFAs would be great.

I'd love to not have to use phenix.reflection_file_converter...

[tjlane]

And I should say -- I volunteer myself for this task.

[JBGreisman]

seems reasonable -- we have a French-Wilson implementation in reciprocalspaceship: https://github.com/rs-station/reciprocalspaceship/blob/cbf30c1c8438326baddf6a9898c2f5b5be3f7b43/reciprocalspaceship/algorithms/scale_merged_intensities.py#L178

We also currently use this in rs-booster as an internal IO convenience, so I agree it would make sense to have a standalone CLI if you think that would be useful:

rs-booster/rsbooster/utils/io.py

Lines 40 to 46 in 741c2bb

	# Run French-Wilson if intensities are provided
	if isinstance(mtz[data_col].dtype, rs.IntensityDtype):
	scaled = rs.algorithms.scale_merged_intensities(
	mtz, data_col, sig_col, mean_intensity_method="anisotropic"
	)
	mtz = scaled.loc[:, ["FW-F", "FW-SIGF"]]
	mtz.rename(columns={"FW-F": data_col, "FW-SIGF": sig_col}, inplace=True)

[kmdalton]

Yeah this makes sense to me. It should be relatively quick to implement. Let me know if you need help.