f6eca6c69e17bb072c612f4f97e2a9b65a663971
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f6eca6c69e |
bragg_integration: quantization-noise variance floor + summation fallback
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The Kabsch profile-fit weights floored the per-pixel variance at 1.0, far above the real detector noise floor (electronic noise is well below 1 for both EIGER and JUNGFRAU). The true floor is the quantization noise from rounding the charge-spread deposited energy to an integer: Var = 1/12. The 1.0 floor silently over-regularized — it inflated weak-reflection sigma ~6x at high resolution and pinned the scaling error model's `a` term at its 0.25 floor, suppressing ISa. Use PIXEL_VARIANCE_FLOOR = 1/12, and guard against the weak-reflection runaways it exposes: fall back to the box-sum (summation) intensity when the profile fit diverges from the summation seed by more than PROFILE_SUMMATION_MAX_NSIGMA box-sum sigmas. Applied identically in the CPU and GPU engines (GPU-vs-CPU equivalence test passes). Battery of 24 rotation crystals: broad ISa gains (lysoC_14 7.8->10.4, plus cytC/Ins/Myo), EcwtAL500 completeness 51->92% and CC1/2 35->79%, pding4_001 space group now correct; no space-group regressions. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com> |
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d6389e12da |
v1.0.0-rc.156 (#66)
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This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use. * jfjoch_process: Major rotation (rot3d) data processing overhaul - robust profile-fit integration, Cauchy-loss scaling with optional absorption surface, de-novo indexing and space-group/centering determination fixes, and merging statistics + ISa in the mmCIF output. * jfjoch_process: Add EXPERIMENTAL ice-ring detection (--detect-ice-rings) that excludes ice reflections from scaling. * Compression: Add BSHUF_ZSTD_RLE_HUFF, make compression size-aware (drop frames that don't fit rather than aborting), and add the jfjoch_recompress tool. * jfjoch_viewer: Report "Multiple lattices detected" and grey out "Analyze dataset" on a live connection. * jfjoch_broker: Write smargon chi/phi goniometer positions to NXmx; read sensor thickness/material from HDF5 metadata. * CI: Build Windows (CUDA and non-CUDA) installers.Reviewed-on: #66 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch> |