Whenever the merge-time ice-ring mask dropped a band, the per-shell observation
count and hence the reported multiplicity were wrong. On one crystal the lowest
resolution shell read 40780 observations over 1932 unique reflections - 21.1x -
where the truth is 27007 and 13.98x, and the overall redundancy read 12.52
against 12.29. Only counts were affected: intensities, sigmas, R_meas, CC1/2,
completeness and ISa were right throughout, because a masked group carries
merged_I = NaN and never enters those sums.
It looked like double counting and was not - it is a MOVE. Two independent
faults, both in three lines:
total_obs rides on the R_meas re-walk, whose filter deliberately ignores the
ring mask (and, on a search pass, the ice flag) so that R_meas is computed on
the same reflections either way. RmeasUsable therefore differs from MergeUsable
by exactly those two tests, and the observations they admit were being counted
against a `unique` that excludes them.
On the GPU path that count is binned by the GROUP's resolution, and a group
every one of whose observations is masked never has one written - acc[g].d stays
NaN. ResolutionShells::GetShell(NaN) then returned shell 0 rather than nothing:
NaN fails both bound comparisons, falls through to the arithmetic, and
static_cast<int32_t>(NaN) is INT_MIN, which the clamp maps to 0. So the masked
ring's observations were re-labelled into the lowest-resolution shell, four
shells from the ring they came from.
The two paths disagreeing on the same run is what settled it: with the mask on,
the GPU statistics gave shell 0 = 752 and the CPU statistics 423, while the
merged intensities were identical.
Count the merged population instead - acc[g].nh, which the merge already
accumulates per group - and guard the CPU increment with usable_merge. The
rnusable skip stays: any group present in the merged output has at least one
observation passing MergeUsable, and MergeUsable is a subset of RmeasUsable, so
it cannot drop a group that contributes to `unique`.
With the mask off and for_search false the two predicates are identical, so this
is provably inert on every shipped configuration - demonstrated on four
configurations, including one where ice handling is active but the mask does not
fire: the statistics blocks are unchanged. (The reflection lists differ in the
last ulp on 3-12% of lines, but so do two runs of the same binary; that is the
known rotation nondeterminism, and the statistics block is what is stable.)
The NaN guard also removes a silent contamination nobody was looking for. Four
call sites validate a resolution with `d <= 0`, which NaN passes: the Wilson-B
fit and per-shell <I/sigma> (CalcISigma), the per-image resolution plot
(SpotUtils) and the shell Wilson prior (FrenchWilson) were all binning
non-finite d into their lowest-resolution shell. French-Wilson now falls back to
the global mean rather than to that shell's, which is the worst prior available.
Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
leonarski_fandClaude Opus 5
06b8c8ed66