leonarski_fandClaude Opus 4.8
3e3545770f
When a reference cell is supplied, PostIndexingRefinement::Refine() vetted candidates on sorted edge lengths only; a cell with the right edges but a wrong angle (a pseudo-symmetric near-metric, e.g. a monoclinic beta refined to the wrong value) passed. Add a sorted-angle check against the reference, folding each angle to its acute complement min(x,180-x) so the obtuse/acute setting choice is irrelevant (tolerance 10 deg). Reference-cell path only (no effect de novo, where reference_unit_cell is null): the /data/rotation_test battery is byte-identical (22/25), and NmHR with the correct C2 cell is unchanged (9.1%, beta~131.7). A latent guard against wrong-angle cells slipping through on -C / reference-MTZ runs. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
39 lines
1.5 KiB
C++
39 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 <vector>
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#include <optional>
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#include <algorithm>
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#include <cmath>
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#include <cstdint>
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#include <Eigen/Dense>
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#include "../common/CrystalLattice.h"
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constexpr float REFINE_CANDIDATE_SPOT_COUNT_RATIO_THRESHOLD = 0.9f;
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constexpr float REFINE_CANDIDATE_VOLUME_RATIO_THRESHOLD = 1.05f;
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constexpr float REFINE_CANDIDATE_OVERLAP_RATIO_THRESHOLD = 0.4f;
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constexpr float REFINE_MIN_VOLUME_EPSILON = 1e-12f;
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constexpr float REFINE_MIN_REFERENCE_LENGTH_EPSILON = 1e-6f;
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// Max deviation (deg) of a candidate cell angle from the reference cell angle, compared after
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// folding both to the acute complement (min(x,180-x)) so the obtuse/acute setting is irrelevant.
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constexpr float REFINE_ANGLE_TOLERANCE_VS_REFERENCE_DEG = 10.0f;
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struct RefineParameters {
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int64_t viable_cell_min_spots;
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float dist_tolerance_vs_reference;
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std::optional<UnitCell> reference_unit_cell;
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float min_length_A;
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float max_length_A;
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float min_angle_deg;
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float max_angle_deg;
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float indexing_tolerance;
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};
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std::vector<CrystalLattice> Refine(const std::vector<Coord> &in_spots,
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size_t nspots,
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Eigen::MatrixX3<float> &oCell,
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Eigen::VectorX<float> &scores,
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RefineParameters &p); |