leonarski_f
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This is an UNSTABLE release. The release has significant modifications for data processing - in case of troubles go back to 1.0.0-rc.144. jfjoch_process: Generate a dedicated file (_process.h5), which can be used as a replacement for the _master.h5 file for a reanalyzed dataset. jfjoch_process: Improve the performance of scaling and merging, implement on the fly scaling. jfjoch_writer: All final data analysis results are repopulated in the _master.h5 file. jfjoch_scale: Dedicated tool for rescaling/merging existing data. jfjoch_viewer: Fix bugs where pixel labels where displayed on a wrong pixel. WARNING! Scaling and merging are experimental at the moment, and may not provide reasonable results for the time being. Reviewed-on: #56
71 lines
2.4 KiB
C++
71 lines
2.4 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, Postrefinement };
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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 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& 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 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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