leonarski_fandClaude Opus 5.5
af88d62201
The demoted arm of the metric-symmetry check integrated and post-refined the
whole sweep even where, released from the equality, its first pass ended on
exactly the lattice the promoted class indexes. It then integrates the same
reflections the canonical pass does, realises the same held-out residual, and
the promoted class stands on the tie - 4nwv spent 14 s to report "I-centred
orthorhombic does not beat I-centred orthorhombic".
The promoted class's first pass now runs first as an indexing probe (memo
cleared, so it always records its outcome), and the demoted arm stops right
after its own first pass when that ends on the same first-pass outcome string
(lattice vectors to the last bit, path, class, geometry, spot-finding state).
No comparison is made and the canonical pass runs as before. The decision is
unchanged by construction; the geometry the arm used to hand on is the
promoted pass's own fit in that case either way.
Output-identical: p.hkl md5 and MTZ arrays equal on all 34 metric-check and
scale-walk sets of the battery (31 open/in-house + 3 private) against
56bad5fdb. The skip fired on 5 sets; metric-check step time 4nwv 14.0 -> 2.9 s,
7kcn 6.9 -> 1.6 s, in-house lysozyme sets -1.3..-1.7 s; the promoted probe
costs ~0.1-0.8 s on the sets where the lattices differ. Battery metric-check
step total 129 -> 107 s.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01EizBKhTqrAYago9KJG3dA3
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.