leonarski_fandClaude Opus 5
d245ae9d30
Each post-refinement now records, beside what it commits, what the integration it was handed realises at the geometry it started from: the held-out residual at nominal (the same value the log prints on the left of "held-out ... ->"), its standard error over the held-out residual values, and the cell the pass's own indexing refined. Nothing here changes a decision. Two helpers read them: HeldOutResidualFell (a pass at a new geometry realises a lower residual than another by more than the standard error of the difference) and ReindexPushesCellBack (re-indexing at a committed geometry returns, on the length the fit moved most, a cell on the side the fit moved away from). The geometry walk in RunAllPasses uses both in the next commit. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
54 lines
2.3 KiB
C++
54 lines
2.3 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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#include <catch2/catch_all.hpp>
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#include "../image_analysis/geom_refinement/PostRefine.h"
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namespace {
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PostRefineResult Measured(double residual, double se) {
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PostRefineResult r;
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r.held_out_before = residual;
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r.held_out_before_se = se;
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return r;
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}
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PostRefineResult Fit(UnitCell before, UnitCell after) {
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PostRefineResult r;
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r.cell_refined = true;
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r.cell_before = before;
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r.cell = after;
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return r;
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}
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UnitCell Cell(float a, float b, float c) {
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return UnitCell{.a = a, .b = b, .c = c, .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
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}
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}
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TEST_CASE("PostRefine_HeldOutResidualFell", "[PostRefine]") {
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// Down by more than the standard error of the difference, sqrt(3^2 + 4^2) = 5.
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CHECK(HeldOutResidualFell(Measured(100.0, 3.0), Measured(94.0, 4.0)));
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// Down, but within that noise.
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CHECK_FALSE(HeldOutResidualFell(Measured(100.0, 3.0), Measured(96.0, 4.0)));
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// Up.
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CHECK_FALSE(HeldOutResidualFell(Measured(100.0, 3.0), Measured(110.0, 4.0)));
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// Not measured on either side.
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CHECK_FALSE(HeldOutResidualFell(PostRefineResult{}, Measured(10.0, 1.0)));
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CHECK_FALSE(HeldOutResidualFell(Measured(100.0, 3.0), PostRefineResult{}));
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}
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TEST_CASE("PostRefine_ReindexPushesCellBack", "[PostRefine]") {
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// The fit shortens b the most; re-indexing at its geometry returns a longer b: pushed back.
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const auto fit = Fit(Cell(96.9f, 107.9f, 112.9f), Cell(96.8f, 106.6f, 112.9f));
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CHECK(ReindexPushesCellBack(fit, Fit(Cell(96.7f, 107.6f, 112.6f), Cell(96.6f, 106.4f, 112.8f))) == -2);
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// A walk that re-indexing follows (and overshoots a little) is not pushed back.
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const auto walk = Fit(Cell(60.48f, 60.48f, 196.7f), Cell(60.05f, 60.05f, 195.2f));
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CHECK(ReindexPushesCellBack(walk, Fit(Cell(60.00f, 60.00f, 195.1f), Cell(59.8f, 59.8f, 194.2f))) == 0);
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// Nothing committed, or no cell measured by the next pass: no evidence either way.
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PostRefineResult refused = fit;
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refused.cell_refined = false;
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CHECK(ReindexPushesCellBack(refused, Fit(Cell(96.7f, 107.6f, 112.6f), Cell(96.6f, 106.4f, 112.8f))) == 0);
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CHECK(ReindexPushesCellBack(fit, PostRefineResult{}) == 0);
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}
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