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This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use. * jfjoch_process: Major rotation (rot3d) data processing overhaul - robust profile-fit integration, Cauchy-loss scaling with optional absorption surface, de-novo indexing and space-group/centering determination fixes, and merging statistics + ISa in the mmCIF output. * jfjoch_process: Add EXPERIMENTAL ice-ring detection (--detect-ice-rings) that excludes ice reflections from scaling. * Compression: Add BSHUF_ZSTD_RLE_HUFF, make compression size-aware (drop frames that don't fit rather than aborting), and add the jfjoch_recompress tool. * jfjoch_viewer: Report "Multiple lattices detected" and grey out "Analyze dataset" on a live connection. * jfjoch_broker: Write smargon chi/phi goniometer positions to NXmx; read sensor thickness/material from HDF5 metadata. * CI: Build Windows (CUDA and non-CUDA) installers.Reviewed-on: #66 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
44 lines
1.5 KiB
C++
44 lines
1.5 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 "HKLKey.h"
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#include "Merge.h"
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#include "../../common/DiffractionExperiment.h"
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#include "../IntegrationOutcome.h"
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#include <map>
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struct ScaleOnTheFlyResult {
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double B = 0;
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double G = 1.0;
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double cc = NAN;
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size_t cc_n = 0;
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float time_s = 0.0;
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bool succesful = false;
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};
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// Per-image reference scaling with the FIXED partiality model: each reflection's stored partiality is
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// used as-is (it is 1 for stills and the zeta/erf rocking-curve value already set at prediction for
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// rotation data). No partiality recompute, no mosaicity or wedge refinement. The B-factor may be refined
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// (Ceres); otherwise the fit is linear in G (a robust 1-D IRLS). Rotation self-scaling/merging offline
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// uses the dedicated RotationScaleMerge path instead.
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class ScaleOnTheFly {
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constexpr static size_t MIN_REFLECTIONS = 20;
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const ScalingSettings s;
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const HKLKeyGenerator hkl_key_generator;
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std::map<HKLKey, double> reference_data;
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bool Accept(const Reflection &r) const;
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[[nodiscard]] std::pair<double, size_t> CalculateGlobalCC(const std::vector<Reflection> &reflections) const;
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public:
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ScaleOnTheFly(const DiffractionExperiment &x, const std::vector<MergedReflection> &ref);
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void Scale(IntegrationOutcome &integration_outcome) const;
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void Scale(std::vector<IntegrationOutcome> &integration_outcome, size_t nthreads = 0) const;
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};
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