leonarski_fandClaude Opus 4.8
9ba2401b53
The Gaussian profile-fit (ProfileIntegrate2D) recovers more accurate intensities than the classical box-sum. On the HEWL rotation set its ANODE anomalous peak heights at the S/Cl sites rise from 0.46x to 0.53x of XDS (Met-S 6.0->7.1 sigma, Cys-S 5.6->6.1) and ISa 8.4->9.4, with R-meas unchanged. Box-sum stays available via --integrator boxsum. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
48 lines
2.1 KiB
C++
48 lines
2.1 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#pragma once
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#include <optional>
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// Spot-intensity extraction method. ProfileGaussian (default) profile-fits with a measured-width
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// Gaussian (ProfileIntegrate2D, Kabsch-style) - more accurate intensities than the classical uniform
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// BoxSum (BraggIntegrate2D); validated on HEWL anomalous (stronger S/Cl peaks vs box-sum). BoxSum is
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// the simpler, faster fallback. ProfileEmpirical learns the profile per resolution shell from strong
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// spots (v2) - see bragg_integration/NEXTGEN_INTEGRATOR.md.
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enum class IntegratorMode { BoxSum, ProfileGaussian, ProfileEmpirical };
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class BraggIntegrationSettings {
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IntegratorMode integrator_mode = IntegratorMode::ProfileGaussian;
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float r_1 = 4;
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float r_2 = 6;
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float r_3 = 8;
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float d_min_limit_A = 1.0;
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std::optional<float> fixed_profile_radius;
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float minimum_sigma_in_regards_to_i = 0.02;
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// PixelRefine only: the measured (physical) tangential profile width is multiplied by
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// this for the integration template, so the aperture is generous (XDS-style ~6 sigma)
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// and tolerant of the centroid-floor scatter. Ignored by the classical integrator.
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float profile_multiplier = 6.0;
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public:
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BraggIntegrationSettings& R1(float input);
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BraggIntegrationSettings& R2(float input);
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BraggIntegrationSettings& R3(float input);
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BraggIntegrationSettings& DMinLimit_A(float input);
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BraggIntegrationSettings& FixedProfileRadius_recipA(std::optional<float> input);
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BraggIntegrationSettings& ProfileMultiplier(float input);
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BraggIntegrationSettings& Integrator(IntegratorMode input);
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[[nodiscard]] IntegratorMode GetIntegrator() const;
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[[nodiscard]] float GetR1() const;
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[[nodiscard]] float GetR2() const;
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[[nodiscard]] float GetR3() const;
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[[nodiscard]] float GetProfileMultiplier() const;
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[[nodiscard]] std::optional<float> GetFixedProfileRadius_recipA() const;
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[[nodiscard]] float GetDMinLimit_A() const;
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[[nodiscard]] float GetMinimumSigmaInRegardsToI() const;
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};
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