v1.0.0-rc.148 (#58)

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_broker: Improve azimuthal integration (add <I^2> calculation)
* jfjoch_broker: Fixes around indexing, aiming to handle multi-lattice crystals (work in progress, it is not fully integrated)
* jfjoch_writer: Save mean(I), stddev(I), and count(I) for each azimuthal bin

Reviewed-on: #58

tests/MultiLatticeSearchTest.cpp

@@ -0,0 +1,67 @@
+// 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 "../image_analysis/indexing/MultiLatticeSearch.h"
+
+TEST_CASE("MultiLatticeSearch_RecoversRotation") {
+    CrystalLattice reference(40, 50, 80, 90, 95, 90);
+
+    // Known rotation: 0.4 rad about a tilted axis
+    const Coord axis = Coord(0.3f, 0.9f, 0.1f).Normalize();
+    const float angle = 0.4f;
+    const RotMatrix R(angle, axis);
+
+    const CrystalLattice rotated(R * reference.Vec0(),
+                                 R * reference.Vec1(),
+                                 R * reference.Vec2());
+
+    auto result = MultiLatticeSearch({reference, rotated});
+
+    REQUIRE(result.size() == 1);
+
+    // Second entry: angle and axis recovered
+    CHECK(result[0].rotation_vector.Length() == Catch::Approx(angle).margin(1e-4));
+    const Coord recovered_axis = result[0].rotation_vector.Normalize();
+    CHECK(recovered_axis.x == Catch::Approx(axis.x).margin(1e-3));
+    CHECK(recovered_axis.y == Catch::Approx(axis.y).margin(1e-3));
+    CHECK(recovered_axis.z == Catch::Approx(axis.z).margin(1e-3));
+}
+
+TEST_CASE("MultiLatticeSearch_SkipsDifferentCell") {
+    CrystalLattice reference(40, 50, 80, 90, 90, 90);
+    CrystalLattice other_cell(45, 50, 80, 90, 90, 90); // a differs by 5 A
+
+    auto result = MultiLatticeSearch({reference, other_cell});
+
+    // Only the reference survives
+    REQUIRE(result.empty());
+}
+
+TEST_CASE("MultiLatticeSearch_Empty") {
+    auto result = MultiLatticeSearch({});
+    CHECK(result.empty());
+}
+
+TEST_CASE("MultiLatticeSearch_EP") {
+    // Real EP case
+    CrystalLattice cell1(Coord(-13.2, -30.0, -29.6),
+        Coord(70.1, -12.16, -18.6),
+        Coord(7.6, -23.9, 44.8));
+    CrystalLattice cell2(Coord(-13.2, -29.9, -29.5),
+        Coord(-70.1, 12.15, 18.8),
+        Coord(1.8, 45.4, -23.7)
+    );
+
+    auto result = MultiLatticeSearch({cell1, cell2}, 0.1, 3);
+
+    REQUIRE(result.size() == 1);
+
+    RotMatrix matrix(result[0].rotation_vector.Length(), result[0].rotation_vector.Normalize());
+    auto cell2_rot = cell1.Multiply(matrix);
+
+    CHECK((cell2_rot.Vec0() - cell2.Vec0()).Length() < cell2.Vec0().Length() / 100);
+    CHECK((cell2_rot.Vec1() - cell2.Vec1()).Length() < cell2.Vec1().Length() / 100);
+    CHECK((cell2_rot.Vec2() - cell2.Vec2()).Length() < cell2.Vec2().Length() / 100);
+}