leonarski_fandClaude Opus 5.5
fe181ca042
The verdict gated only deltaB_linear, the Debye-Waller part of the tensor, against the data set's own systematic floor. A deficit that does not follow s^2 (a FLAT signature) can stop the signal far earlier in one direction and still read NOT_DETECTED: one open-arm set reported directional limits of 3.18/3.18/2.14 A beside NOT_DETECTED. The cone limits (<I/sigma> = 2 in 20 deg cones) were computed but never consulted. Now each statement is decided on its own evidence and either establishes anisotropy: - tensor: unchanged gate; - directional limits: at the best direction's limit the weakest cone's <I/sigma> is below the best cone's by more than 3.5 of their joint standard error (both read linearly in s^2 between shell centres, as the limits are), the weakest limit is measured (not censored at the data edge), and the limits are at least 0.25 A apart - the spread the report already calls "noticeable". Why the magnitude term: with the standard errors alone (the counting statistics of the cones) the weakest cone is "significantly" below the best on 172 of 216 battery sets, down to limits 0.5% apart (measured with a replica of ConeLimits on thea897b08battery's merged data). The cones differ systematically (multiplicity and coverage depend on direction), so significance alone made DETECTED near-universal. A refusal (CANNOT_DETERMINE: dose ramp, short sweep, triclinic, no unmerged data) is not overruled - its reasons bias the cones too - but now reports the measured directional limits. Report: ANISOTROPY_DETECTED_BY (TENSOR/DIRECTIONAL/BOTH/NONE); developer keys for the two cones' <I/sigma> and errors; the summary row names the test that carried the verdict, and CANNOT_DETERMINE rows give the directional limits; the mmCIF verdict comment says so. Report only: no intensity, flag or decision downstream reads the verdict (the French-Wilson prior uses the tensor regardless). Measured (battery replica, 225 sets with limits): directional statement established on 95; 23 NOT_DETECTED -> DETECTED (directional ratio 1.14-1.59); of the 17 sets with ratio > 1.2 and an uncensored weakest limit, 11 flip, 5 stay CANNOT_DETERMINE with limits reported, 1 (sparse, noisy cones) stays NOT_DETECTED. ANISOTROPY warnings (spread > 0.5 A) appear on 6 more sets. Confirmed with rugnux runs on the ci tier, those 17 and the private arm: p.hkl and MTZ data identical to the base (e34a5fb88) on every set compared. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive and analyse data from the PSI JUNGFRAU and EIGER detectors, together with
rugnux, its program for processing stored diffraction data - rotation and serial, macromolecular
and small-molecule - from images to merged reflections.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.