leonarski_fandClaude Opus 4.8
8a9d80eb71
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(1) Promote the Term-2 profile-width multiplier from the PR_RMULT env knob to a real BraggIntegrationSettings::profile_multiplier (default 6) + jfjoch_process --profile-multiplier flag. Removes the last PR_* env knob; IndexAndRefine reads the setting. (2) Flip the merge outlier rejection default to OFF (ScalingSettings outlier_reject_nsigma 6 -> 0); it stays available via --reject-outliers <nsigma>, since it helps the jet R-free but is dataset-dependent (drops crystal-2 CCref). Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
74 lines
2.6 KiB
C++
74 lines
2.6 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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#pragma once
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#include <optional>
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#include "JFJochException.h"
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enum class PartialityModel { Fixed, Rotation, Unity };
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enum class IntensityFormat { Text, mmCIF, MTZ};
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class ScalingSettings {
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std::optional<PartialityModel> partiality_mode;
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bool refine_b = false;
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double max_b = 200.0;
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double min_b = -50.0;
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bool refine_wedge = false;
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bool merge_friedel = true;
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std::optional<double> high_resolution_limit_A;
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std::optional<double> wedge_for_scaling;
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double min_partiality = 0.02;
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double min_cc_for_image = 0.0;
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double outlier_reject_nsigma = 0.0; // per-observation merge outlier rejection (XDS/DIALS-style); 0 = off, e.g. 6 enables
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double rfree_fraction = 0.05;
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IntensityFormat intensity_format = IntensityFormat::MTZ;
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bool scaling_regularize = false;
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public:
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ScalingSettings& SetPartialityModel(PartialityModel mode);
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ScalingSettings& RefineB(bool input);
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ScalingSettings& RefineRotationWedge(bool input);
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ScalingSettings& RotationWedgeForScaling(std::optional<double> input);
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ScalingSettings& MergeFriedel(bool input);
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ScalingSettings& HighResolutionLimit_A(double limit);
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ScalingSettings& MinPartiality(double min_partiality);
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ScalingSettings& MinCCForImage(double min_cc_for_image);
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ScalingSettings& OutlierRejectNsigma(double input);
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ScalingSettings& RfreeFraction(double input);
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ScalingSettings& FileFormat(IntensityFormat input);
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ScalingSettings& ScalingRegularize(bool input);
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[[nodiscard]] bool GetRefineB() const;
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[[nodiscard]] bool GetRefineWedge() const;
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[[nodiscard]] double GetMinB() const;
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[[nodiscard]] double GetMaxB() const;
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[[nodiscard]] double GetMinMosaicity() const;
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[[nodiscard]] double GetDefaultMosaicity() const;
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[[nodiscard]] double GetMaxMosaicity() const;
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[[nodiscard]] double GetMinWedge() const;
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[[nodiscard]] std::optional<double> GetRotationWedgeForScaling() const;
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[[nodiscard]] double GetMaxWedge() const;
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[[nodiscard]] bool GetMergeFriedel() const;
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[[nodiscard]] std::optional<PartialityModel> GetPartialityModel() const;
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[[nodiscard]] std::optional<double> GetHighResolutionLimit_A() const;
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[[nodiscard]] double GetMinPartiality() const;
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[[nodiscard]] double GetMinCCForImage() const;
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[[nodiscard]] double GetOutlierRejectNsigma() const;
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[[nodiscard]] double GetRfreeFraction() const;
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[[nodiscard]] IntensityFormat GetFileFormat() const;
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[[nodiscard]] bool GetScalingRegularize() const;
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};
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