v1.0.0-rc.146 (#56)

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

tests/UnitCellTest.cpp

@@ -0,0 +1,89 @@
+// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
+// SPDX-License-Identifier: GPL-3.0-only
+
+#include <catch2/catch_all.hpp>
+
+#include "../common/UnitCell.h"
+
+#include <limits>
+#include <vector>
+
+TEST_CASE("UnitCell_is_finite") {
+    UnitCell cell{50, 60, 70, 90, 90, 120};
+    CHECK(cell.is_finite());
+
+    cell.a = std::numeric_limits<float>::quiet_NaN();
+    CHECK_FALSE(cell.is_finite());
+
+    cell = UnitCell{50, 60, 70, 90, 90, 120};
+    cell.beta = std::numeric_limits<float>::infinity();
+    CHECK_FALSE(cell.is_finite());
+
+    cell = UnitCell{50, 60, 70, 90, -std::numeric_limits<float>::infinity(), 120};
+    CHECK_FALSE(cell.is_finite());
+}
+
+TEST_CASE("UnitCell_is_close_accepts_cells_within_tolerance") {
+    const UnitCell ref{100, 120, 150, 90, 95, 120};
+
+    CHECK(UnitCell{100, 120, 150, 90, 95, 120}.is_close(ref, 0.05f, 5.0f));
+
+    CHECK(UnitCell{105, 126, 157.5, 95, 100, 125}.is_close(ref, 0.05f, 5.0f));
+    CHECK(UnitCell{95, 114, 142.5, 85, 90, 115}.is_close(ref, 0.05f, 5.0f));
+}
+
+TEST_CASE("UnitCell_is_close_rejects_length_outliers") {
+    const UnitCell ref{100, 120, 150, 90, 95, 120};
+
+    CHECK_FALSE(UnitCell{105.1f, 120, 150, 90, 95, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 126.1f, 150, 90, 95, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 120, 157.6f, 90, 95, 120}.is_close(ref, 0.05f, 5.0f));
+
+    CHECK_FALSE(UnitCell{94.9f, 120, 150, 90, 95, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 113.9f, 150, 90, 95, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 120, 142.4f, 90, 95, 120}.is_close(ref, 0.05f, 5.0f));
+}
+
+TEST_CASE("UnitCell_is_close_rejects_angle_outliers") {
+    const UnitCell ref{100, 120, 150, 90, 95, 120};
+
+    CHECK_FALSE(UnitCell{100, 120, 150, 95.1f, 95, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 120, 150, 90, 100.1f, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 120, 150, 90, 95, 125.1f}.is_close(ref, 0.05f, 5.0f));
+
+    CHECK_FALSE(UnitCell{100, 120, 150, 84.9f, 95, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 120, 150, 90, 89.9f, 120}.is_close(ref, 0.05f, 5.0f));
+    CHECK_FALSE(UnitCell{100, 120, 150, 90, 95, 114.9f}.is_close(ref, 0.05f, 5.0f));
+}
+
+TEST_CASE("UnitCell_is_close_rejects_non_finite_cells") {
+    const UnitCell ref{100, 120, 150, 90, 95, 120};
+
+    UnitCell cell{100, 120, 150, 90, 95, 120};
+    cell.a = std::numeric_limits<float>::quiet_NaN();
+    CHECK_FALSE(cell.is_close(ref, 0.05f, 5.0f));
+
+    UnitCell bad_ref{100, 120, 150, 90, 95, 120};
+    bad_ref.gamma = std::numeric_limits<float>::infinity();
+    CHECK_FALSE(ref.is_close(bad_ref, 0.05f, 5.0f));
+}
+
+TEST_CASE("UnitCell_MeanUnitCell") {
+    const std::vector<UnitCell> cells{
+        {100, 120, 150, 90, 95, 120},
+        {102, 122, 152, 92, 97, 122},
+        {98, 118, 148, 88, 93, 118}
+    };
+
+    const auto mean = MeanUnitCell(cells);
+    REQUIRE(mean.has_value());
+
+    CHECK(mean->a == Catch::Approx(100));
+    CHECK(mean->b == Catch::Approx(120));
+    CHECK(mean->c == Catch::Approx(150));
+    CHECK(mean->alpha == Catch::Approx(90));
+    CHECK(mean->beta == Catch::Approx(95));
+    CHECK(mean->gamma == Catch::Approx(120));
+
+    CHECK_FALSE(MeanUnitCell({}).has_value());
+}