leonarski_fandClaude Opus 5
61a7c91b90
The per-image ice score was read off the PLAIN azimuthal profile. That profile is a per-ring mean, so a few strong Bragg reflections landing in a ring's q bin lift it exactly as ice would. Measured over 37 rotation crystals, that did not merely add noise - it INVERTED the metric: the two highest-scoring crystals had no ice at all (4.23 and 4.06), while a clean control read 1.57. A decoy null - the identical statistic evaluated at q positions where hexagonal ice cannot be - reaches 1.51 at its 99th percentile and 2.70 at its maximum, so that metric cannot support any absolute threshold whatsoever. The adaptive spot finder already computes the right input for its own threshold: a sigma-clipped per-resolution-ring background, in the same bins. A powder ring is azimuthally smooth and survives the clip; Bragg peaks do not. On the clipped profile the clean population tightens to 1.00-1.22 and the crystals with confirmed ice sit at 2.08-2.37, against a decoy null that never exceeds 1.29. That channel is blind to one thing: ice in large crystallites diffracts as DISCRETE spots and leaves the radial profile flat. So a second channel counts found spots on the rings against the same q width of ice-free flanks beside them. The two barely overlap - the smooth-ice crystals read 2.1-2.4 / ~1.0 and the textured ones ~1.1 / 3.8-17.6, while a clean crystal reads 1.04 on both. Both are then used as a GATE (--ice-min-score 1.5, --ice-min-spot-ratio 2.0, both calibrated on the battery, 0 disables): the eleven fixed hexagonal bands cover 16-26 % of the unique reflections at typical resolutions whether or not the crystal has ice, so flagging, the exclusion from the scale fit and the merge-time CC1/2 ring mask are now all skipped when neither channel sees any. The gate is applied in the full pipeline and in --scale, which reads the stored per-image values back out of the _process.h5. Also fixes the merge-time mask's control: the shoulder now excludes reflections that are themselves on an ice ring. The rings are not evenly spaced - 1.947/1.916/1.882 A sit 0.05-0.06 apart in q - so for those three the [w,3w) shoulder landed squarely on the neighbours and the test compared ice against ice. Measured, that is the only thing this changes: it removes firings on those three rings and leaves every other firing's CC pair identical to three decimals. And the online ice half-width, which was 0.02 in the API against 0.03 offline, so the same data got a narrower band online than the measured ~0.06 ring FWHM justifies. Battery (37 rotation crystals, against the previous behaviour): space groups 34/37 in both and NO crystal's space group changes; 6 crystals gain unique reflections, 1 loses. Best of them gains 7082 unique reflections with R_meas 16.0 -> 14.3, CC1/2 95.9 -> 97.3 and ISa 13.7 -> 19.0; another goes R_meas 54.9 -> 42.9, CC1/2 84.0 -> 90.4, ISa 3.9 -> 5.5; a third reaches CC1/2 99.4 from 95.7 at an unchanged reflection count. The one crystal that loses reflections improves on both R_meas and CC1/2. Not done here: the ScanResult/API/plot-type/frontend/viewer layers for the new spot_count_ice_control (they need the OpenAPI regeneration). Message, CBOR, HDF5 write/read and the receiver plots are. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
56 lines
2.9 KiB
C++
56 lines
2.9 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include <algorithm>
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#include <cmath>
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#include "IceRingMask.h"
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#include "../../common/Definitions.h" // ICE_RING_RES_A
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#include "../../common/CorrelationCoefficient.h"
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std::vector<char> FindDecorrelatedIceRings(const std::vector<MergedReflection> &merged,
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float half_width_q_recipA, Logger &logger) {
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if (merged.empty())
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return {};
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constexpr float two_pi = 6.283185307f;
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const float w = half_width_q_recipA;
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std::vector<char> mask(ICE_RING_RES_A.size(), 0);
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for (size_t i = 0; i < ICE_RING_RES_A.size(); ++i) {
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const float q_ring = two_pi / ICE_RING_RES_A[i];
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CorrelationCoefficient ring, shoulder;
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size_t n_ring = 0, n_shoulder = 0;
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for (const auto &m : merged) {
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if (!(m.d > 0.0f) || !std::isfinite(m.I_half[0]) || !std::isfinite(m.I_half[1]))
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continue;
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const float dq = std::fabs(two_pi / m.d - q_ring);
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if (dq < w) { ring.Add(m.I_half[0], m.I_half[1]); ++n_ring; }
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// The shoulder is the control, so it has to be free of ice itself. The hexagonal rings are
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// not evenly spaced - 1.947/1.916/1.882 A sit 0.05-0.06 apart in q - so for those three the
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// [w, 3w) band around one ring lands squarely on its neighbours, and the test ends up
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// comparing ice against ice. Measured, that is the ONLY thing this exclusion changes: over
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// the battery it removes firings on those three rings and leaves every other firing's CC
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// pair identical to three decimals.
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else if (dq < 3.0f * w && !IsOnIceRing(m.d, w)) { shoulder.Add(m.I_half[0], m.I_half[1]); ++n_shoulder; }
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}
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// The 0.10 margin is the 99th percentile of this statistic measured on DECOY bands - the same
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// ring/shoulder geometry evaluated at q positions carrying no ice ring - over the 37-crystal
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// rotation battery. At the 0.05 it replaces, 4% of ice-free bands cleared the bar; at 0.10,
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// 1%. (A margin in CC is not a fixed significance: at the observed populations 0.05 ranges
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// from 1.1 to 7.3 sigma across firings, and the nominal Fisher-z error underestimates the
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// real scatter of these heavy-tailed intensities by ~2.7x, so the null was measured, not
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// derived.)
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if (n_ring >= 20 && n_shoulder >= 20 && shoulder.GetCC() > 0.5
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&& ring.GetCC() < shoulder.GetCC() - 0.10) {
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mask[i] = 1;
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logger.Info("Ice-ring mask: {:.2f} A ring CC1/2 {:.3f} << shoulders {:.3f}; masked from merge",
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ICE_RING_RES_A[i], ring.GetCC(), shoulder.GetCC());
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}
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}
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if (std::none_of(mask.begin(), mask.end(), [](char c) { return c != 0; }))
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return {};
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return mask;
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}
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