leonarski_fandClaude Opus 5.5
0c1c963379
A pure move of three method files out of rugnux/: SpotWidth (spot width and bandwidth, which set the integration radius) joins JFJochBraggIntegration, which now links JFJochImagePreprocessing for the ImagePreprocessorBuffer it reads; SpindleCuspLoss and LeftoverLattices join JFJochIndexing. Only include paths and CMake lists change. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01SVmAWnzCmRKAXVUCdc4iNi
55 lines
2.7 KiB
C++
55 lines
2.7 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 <string>
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#include <vector>
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#include "../../common/CrystalLattice.h"
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#include "../../common/UnitCell.h"
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// What a lattice indexed from the spots the crystal's lattice left over is, relative to that lattice.
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enum class LeftoverLatticeKind {
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Self, // the same cell within 1 deg: spots of the crystal's own lattice its tolerance missed
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Domain, // the same cell, misoriented, spread over the sweep: a split crystal
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TwinDomain, // the same, turned by ~180 deg: a non-merohedral twin domain
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Segmented, // the same cell, but its spots are concentrated in part of the sweep: the crystal in
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// the beam changes along the rotation
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RelatedCell, // a cell n or 1/n times the volume: a question about the crystal's own cell
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Foreign // an unrelated cell: a second crystal species, or a wrong main lattice
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};
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const char *LeftoverLatticeKindName(LeftoverLatticeKind kind);
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// The smallest rotation, in degrees, taking lattice `a` onto lattice `b`, over every basis of `b` whose
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// metric matches `a`'s (so a symmetry of the lattice is not read as a misorientation). Both are
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// primitive reduced cells. NaN where no basis of `b` matches `a`'s metric.
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double LatticeMisorientationDeg(const CrystalLattice &a, const CrystalLattice &b);
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// `volume_ratio` is the reduced volume against the crystal's lattice, `sweep_concentration` the share of
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// the lattice's spots in the 2 densest of 8 equal blocks of the sweep (0.25 is uniform).
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LeftoverLatticeKind ClassifyLeftoverLattice(double misorientation_deg, double volume_ratio,
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double sweep_concentration);
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struct LeftoverLattice {
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LeftoverLatticeKind kind = LeftoverLatticeKind::Foreign;
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UnitCell cell{};
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char centering = 'P';
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std::string system;
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double volume_ratio = 0.0;
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double misorientation_deg = 0.0; // NaN where the cell differs
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double z = 0.0; // leftover validation spots on it, against a wrong spindle angle
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double spots_pct = 0.0; // of the non-ice spots of the census frames
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double intensity_pct = 0.0; // of their summed intensity
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double sweep_concentration = 0.0;
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};
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// The lattices the leftover spots index to, beside the crystal's own share of the same spots.
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// Only lattices clear of the displaced-angle null (z >= 5) and not the crystal's own lattice.
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struct LeftoverLatticeCensus {
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double primary_spots_pct = 0.0;
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double primary_intensity_pct = 0.0;
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int frames = 0;
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std::vector<LeftoverLattice> lattices;
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};
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