The r2 regions set aside from a reflection's r2..r3 background ring were
those of every prediction in the +-4 sigma rocking window. On a finely
sliced dense pattern most of them are the tails of reflections recorded on
the frames either side, which fill every ring while the frame shows nothing
there. 9ac2ca677 kept the reflections those rings starved by taking the ring
whole, neighbour pixels included, and relying on the high-side clip.
A prediction now masks the ring only where it puts at least 5% of its flux
on the frame (partiality >= 0.05). A ring still starved by those neighbours
has real flux in it, and the reflection is dropped, as before 9ac2ca677:
taking it whole let the neighbours' wings into the background. The CPU mask
holds two levels (tail, flux); the GPU writes them in two launches so the
flux mark wins, with no atomics.
The count the widened-radius guard reads keeps measuring the pattern's
density over every prediction, tails included, so the guard decides on
the quantity its 1.13% bound was read off. Read on the gated mask it let a
cubic set keep r1=6, and R_meas went 36.9 -> 43.2%. Masked but
unreadable ring pixels are no longer counted as the neighbours' doing.
Fixed radius, same code base, --model, the 0.05 deg / 7200-frame set:
pre-9ac2ca677 9ac2ca677 this
rings starved 88.9% 88.9% 21.5%
partials ingested 7.4M 67M 53M
completeness 17.9% 79.7% 85.1%
ISa 12.8 14.3 14.7
R_meas 6.8% 8.4% 7.6%
R_free 0.139 0.176 0.171
radial misfit 0.11 0.185 0.066
R vs model, common hkl to 0.69 A (61k):
0.133 0.130 0.129
(the R_free rise over pre-9ac2ca677 is composition: 63k -> 319k
reflections to 0.69 A, the added ones weaker.) Gate at 0.2 instead:
0.1% starved but radial misfit 0.35, R_free 0.180.
A crystal whose header-geometry pass indexes a 7x supercell:
9ac2ca677's whole rings raised that pass's I/sigma >= 2 count past the
refined pass's by more than 10%. RefinedPassIsWorse then sent the run
back to the supercell. Now: the true cell and space group as before
9ac2ca677, same ISa, 104M partials in the header pass against 219M.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01D1G8gJVAy6gp1K5Dz3NE5C
