leonarski_fandClaude Opus 5
6f4917dcee
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It was held back because a 33-crystal rotation battery showed it breaking three
crystals deterministically - a lost space group, a halved indexing rate and a
collapsed merge. None of those causes turned out to be in detection.
The extra spots adaptive finds are real. Measured per spot against a
finder-neutral local background: 64% recur at the same position on the adjacent
frame (chance rate 0.5%) with 2-frame rocking curves, and 0.00% would fail a
conventional local SNR >= 4 test, median local SNR 34. What they include is
genuine peaks belonging to no lattice the indexer found, and the damage they did
scaled with their absolute COUNT (80.6 per frame against 36.8 for the fixed
finder), not with their quality - which is why nothing aimed at judging
individual spots ever worked.
The three failures fell to fixes elsewhere:
merge collapsed - a per-frame scale free to collapse toward zero amplified
two junk frames by 546x (704098712, ec7a82613). Not a
detection problem at all: the fixed-threshold finder trips
the same bug on a different frame range.
space group lost - the per-image geometry refinement was dragged 2.3-2.8 deg
off by the weak-spot tail in an unweighted fit; weighting
each spot by how strong it is FOR ITS RESOLUTION fixed it
(ae126c3d5), and gained a point group for the fixed finder
too.
indexing halved - gone with the same two; that crystal is now better under
adaptive (CC1/2 92.6 -> 95.9, high-shell 44.9 -> 56.4).
Battery, 33 crystals, adaptive vs the fixed finder:
exact space group matching XDS 26/33 vs 25/33
point group matching XDS 29/33 vs 30/33
ISa better on 6 crystals
recovers a screw axis the other misses (P321 -> P3121)
The one point group it loses is a tetragonal crystal where adaptive collects
2.4x the observations at better R_meas (21.4% vs 28.3%) and better ISa (4.58 vs
2.91), and forced to the right group gives CC1/2 99.2% at multiplicity 10.7 -
matching XDS. Only the automatic symmetry call fails there, and six candidate
causes have been measured and refuted (mixed indexing hands, off-crystal frames,
a badly integrated minority, radiation damage, pseudo-tetragonality, uncorrected
anisotropy). It is left as the subgroup, which is the recoverable direction: -S
gives XDS-quality data from the same run, whereas the failures this unblocks
were not recoverable.
--no-adaptive-spots reverts to the fixed-threshold finder.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
