BraggPrediction::Calc and BraggPredictionRot::Calc stopped filling at
max_reflections (kPredictionCapacity = 20000), silently, inside the h/k/l
walk - so a frame that predicted more kept whichever reflections the walk
reached first, while the GPU predictors grow their buffer (GrowCapacity) and
keep them all. A large cell therefore merged a different reflection set on a
CPU-only build (the macOS/Windows viewer path, or CUDA_VISIBLE_DEVICES=) than
on a GPU one.
Both CPU predictors now double the buffer when the walk fills it, so they
return the same set as the GPU; output_limit and TruncateToOutput are
unchanged and remain the one cap on what leaves Calc, on both paths.
Tests: BraggPrediction_GrowsPastStartingCapacity ([portable], CPU only) - a
large cell predicting 28k (still) / 54k (rotation) reflections on one frame
gives exactly what a buffer large enough from the outset gives, and an
output_limit keeps the best-recorded half. BraggPrediction_CPU_GPU_
consistency_large_cell - the same frame on CPU and GPU: 28384/28384 and
53671/53671 matched by hkl, positions within 0.1 px. Both fail on the old
code (count == 20000).
Validation (CPU build): four in-house sets md5-identical to the base. A
dense rotation set from the private arm predicted 72.0M (20000 x 3600
frames) before and 235.9M now, against the GPU's 235.9M; it ingests
218.65M partials, as the GPU does, and now reaches the GPU's cell, space
group and merging statistics, where the capped CPU run settled on a
different lattice. Cost on the CPU: 72.5 GB peak RSS (17.5 GB before),
44.5 min wall on a shared machine (7.2 min before).
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01D1G8gJVAy6gp1K5Dz3NE5C
leonarski_fandClaude Opus 5.5
09bb88d4d4