leonarski_fandClaude Opus 5.5
79ec61c141
Since the decisions before pass 2 read only the first part of a rotation sweep
(5b9144410), the first pass samples [start, PrepassEnd) with its two schemes:
'spread' (100 frames over it) and 'wedge' (consecutive frames from the start up to
the accumulation cap). Which orientations a sweep passes through first is chance,
and a sparse pattern can open on frames that do not show the long axis: on 5nw5
(P212121, 92 x 170 x 390 A, 10-25 spots a frame, 0.1 deg frames) the spread over
the first 120 deg returned a C-centred 955 A cell at every density tried (60-200
frames: 0-10/60 validation frames) and the wedge a wrong one (0/60); the FFT never
offered the true cell. The run kept the 5/60 cell as a sparse lattice and merged
P2_1 at 2.43x the deposited primitive volume, ISa 2.7. The spread over 0-90, 30-150,
60-180 or 0-180 deg indexes 57-59/60, and consecutive frames from 60 deg on 60/60:
the second half of the first part carries the lattice.
Where the two schemes index no majority of the validation frames, pick_best now
also indexes 'end wedge' - the first part read back from its end up to the
accumulation cap - and judges it against them as any later scheme is (clearly more
frames, or the axis-harmonic arbiter). It stays inside [start, PrepassEnd), so
nothing before pass 2 waits for the rest of the sweep. It is not asked on a run the
schemes index: offered there unconditionally it only added a lattice for the
axis-harmonic arbiter, which took a 3x hexagonal supercell over an I-cubic crystal's
cell on a spot count. The measured-centre arm of the beam-centre check takes it the
same way, whether its schemes were indexed speculatively or not.
Battery subset vs rc175 7c9a6c (GPU): 5nw5 fail -> pass (P212121, vol 0.996, d 7.04,
ISa 8.42, R-free(model) 0.462; baseline 7.06 / 7.76 / 0.464); myob_x06da_powder_2
d 2.26 -> 1.47 A (baseline 1.47), ISa 2.11 -> 2.34; p.mtz md5-identical on 8v4o,
9rci, 5ky6, insu_I_x06da_low_isa, nothing_1, nothing_2, 7atg, 9qw8, 5reo.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
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.