leonarski_fandClaude Opus 5.5
3c4d730f89
Each crystal's (psi_x, psi_y) tilt was refined by a Ceres problem rebuilt for every inner iteration: one auto-differentiated residual block and one Cauchy loss per reflection. With the scaling reference cleaned up it was 70% of the stills scale/merge. The same objective - Cauchy on the sigma-weighted intensity residuals plus the Gaussian prior on the tilt, the tilt bounded - is now minimised by a small Levenberg-Marquardt on the rho'-reweighted 2x2 normal equations, the tilt applied to all reflections through one rotation matrix and the Jacobian taken by central differences. It reaches the same answer to optimizer precision: on the new synthetic test (StillsPartialityRefine_RecoversTheTilt) partiality error 0.0559 -> 0.03019 with Ceres and 0.03016 with this, mean tilt 0.02065 vs 0.02067 deg; on two 25k-frame XFEL runs (--mode scale) CC1/2, I/sigma, R_pim and the CC against a deposited lysozyme model agree to 0.0005, mean |dpsi| 0.023 deg on both. Scale+merge 6.9 -> 3.0 s (--mode scale, loaded box). 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.