leonarski_fandClaude Opus 5
457b1bfd1d
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Same defect as the mosaicity in 2c94f3013, in the same file's sibling fit. The
profile radius is an RMS of the excitation error over whatever spots were kept,
and weaker spots sit further off the Ewald sphere, so it grows with the depth of
the list: measured over a 150 -> unlimited spot budget it rises ~60%, and on a
clean dataset as much as on a hard one, so this is general rather than something
one awkward crystal provoked. That made it a function of --max-spots, which is
an indexing budget, rather than of the crystal.
Its one consumer treats it as a membership gate (ewald_dist_cutoff is twice it)
where reflections at the cutoff carry near-zero partiality and are removed
downstream anyway, so the integrated data barely notices: with the mosaicity
already pinned, the partial count moves 0.2% across a 34% change in the radius.
It is also reported per image as a diagnostic, though, and a number that slides
with an unrelated setting is misleading to anyone comparing two runs - and it
would stop being benign the moment anything used it as a width rather than a
gate.
Battery over 37 crystals: no space group changes, 36 of 37 bit-identical, no
failures, one crystal marginally better.
Also in the comparison script: report XDS's mosaicity next to rugnux's. XDS has
two and they are not interchangeable - CORRECT.LP's REFLECTING_RANGE_E.S.D. is
post-refined, while INTEGRATE.LP's per-batch SIGMAR is its integration-stage
estimate, and the two differ by up to 2.3x. The XDS cell now prints both as
postrefined|MLE so a per-image estimate is compared against the one measured the
same way. Fixes a scoping bug in the same addition where every crystal read the
last directory's INTEGRATE.LP.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive data from the PSI JUNGFRAU and EIGER detectors.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.