leonarski_fandClaude Opus 4.8
d393ec814c
The rc.160 sample-identity cleanup left protein names, internal dataset codes, and a measured cell angle in several source comments and one test. Most sensitive: a measured monoclinic beta tied to an internal code in Rugnux.cpp and IndexAndRefine.cpp. Rewrite each to describe the crystallographic situation only (space group / metric relation), keeping the technical reasoning intact. Comment- and string-only; no behaviour change. (rugnux_cli.cpp's remaining name is scrubbed in the following commit, alongside its other change to that file.) Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
45 lines
1.9 KiB
C++
45 lines
1.9 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 used by the Bragg integration engine. ProfileGaussian (default)
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// profile-fits with a measured-width Gaussian (Kabsch-style) - more accurate intensities than the
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// classical uniform BoxSum; validated on anomalous data (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 - see docs/CPU_DATA_ANALYSIS.md (Bragg integration).
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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 = 10;
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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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bool still_partiality = false; // experimental stills excitation-error partiality (rugnux --still-partiality)
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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& Integrator(IntegratorMode input);
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BraggIntegrationSettings& StillPartiality(bool 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]] 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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[[nodiscard]] bool GetStillPartiality() const;
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};
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