Bragg integration: elongate the background ring per reflection
The signal disk and the r2..r3 background ring were fixed pixel circles, identical for every reflection at every resolution. A reflection is not round: a finite bandwidth streaks it radially by bw_sigma*Rpx, so at high resolution the ring sits within 1.3-2.2 sigma of the reflection's own profile and measures its tails as background. --integration-stencil <k> makes the RING an ellipse, elongated along the beam->reflection direction by k times that streak, capped at 2*r3. The tangential half-widths stay r2 and r3, and the r1 signal disk stays a circle: r1 drives the all-or-nothing n_inner_valid == n_inner gate, so growing it rejects any reflection carrying one bad pixel along a long streak, and the flux a circular r1 loses is a function of resolution alone, which the per-shell scale absorbs. The geometry lives in one shared header compiled by both the host compiler and nvcc, so the seven pixel-classification sites - the CPU mask/main/clip loops and the GPU mark_mask/main/trim/clip kernels - cannot drift apart. Rather than evaluate an ellipse, each pixel's squared distance has its radial part scaled down, d2 - q*rad^2 against r2^2/r3^2 with q = 1 - (r/(r+grow))^2, so grow = 0 gives q = 0 and both tests collapse onto d2 exactly in floating point. The width is the bandwidth streak alone, not the profile's full radial variance, which also carries the sensor parallax and weak-spot capture terms. Deriving the growth from those was implemented first and measured on the rotation battery: at k=1 it took Thau_9's high-shell CC1/2 from 75.8 to 27.9 and Benas_3's from 14.1 to 6.0, against cytC_10 +1.2 and lyso_ref flat. On a monochromatic beam they are the only terms there are, and C_CAPTURE is 64% of them. Keeping only the streak also makes the option exactly inert without a bandwidth, rather than merely small. Default 0. Measured on broadband rotation data with the bandwidth set to its spectroscopic value, matched resolution limits: high-shell CC1/2 30.6 -> 46.4 at k=4, and better in EVERY shell in both CC1/2 and R_meas (top shell R_meas 194.7% -> 138.7%), with completeness, multiplicity and space group unchanged and 28 of 98833 unique reflections lost. Anomalous peak height over 18 sites +0.107 +- 0.039 sigma (p = 0.013). The full 38-crystal rotation battery is unchanged to every reported digit, base against k=3. Two consequences of an elongated ring are handled rather than inherited. The neighbour exclusion marks the inner ELLIPSE in each neighbour's own frame, or an elongated neighbour leaks its tails into this reflection's ring. And the radial-background curvature kernel becomes a small table indexed by the growth, because its azimuthal average makes one kernel serve every reflection only while their stencils are identical; the GPU's radial window, previously a fixed 32 bins, is now sized on the host from the widest ring on the detector. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
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@@ -44,6 +44,14 @@ BraggIntegrationSettings &BraggIntegrationSettings::R3(float input) {
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return *this;
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}
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BraggIntegrationSettings &BraggIntegrationSettings::StencilKSigma(float input) {
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check_finite("Integration stencil elongation", input);
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check_min("Integration stencil elongation", input, 0.0);
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check_max("Integration stencil elongation", input, 10.0);
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stencil_k_sigma = input;
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return *this;
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}
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BraggIntegrationSettings &BraggIntegrationSettings::DMinLimit_A(std::optional<float> input) {
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if (input) {
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check_finite("Minimum d-spacing", *input);
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@@ -90,6 +98,10 @@ float BraggIntegrationSettings::GetR3() const {
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return r_3;
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}
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float BraggIntegrationSettings::GetStencilKSigma() const {
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return stencil_k_sigma;
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}
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std::optional<float> BraggIntegrationSettings::GetDMinLimit_A() const {
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return d_min_limit_A;
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}
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