BraggPredictionRot halves settings.wedge_deg to the +/- half-wedge of the
partiality erf pair, but IndexAndRefine already passed GetWedge_deg()/2, so the
two /2 compounded to a half-wedge of increment/4 - half the correct Kabsch value
(increment/2, which ScaleOnTheFly's RotationPartiality already used). Pass the
full increment so prediction's partiality matches scaling.
With prediction correct, ScaleOnTheFly now uses the stored r.partiality directly
(the value the reflection was integrated with) rather than recomputing the erf
pair per reflection - recomputing only when scaling overrides the geometry
(-w wedge refinement, --mosaicity, or a scaling wedge override). Output-neutral
on the /data/rotation_test battery (SG/cell/completeness identical, ISa/CC1/2
within run noise on the stable crystals).
Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
leonarski_fandClaude Fable 5
cdbd0bed5d