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MultiLatticeSearch: Work in progress

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This commit is contained in:
leonarski_f
2026-06-05 14:31:47 +02:00
parent 83f467d4dc
commit b49c7a766d
4 changed files with 29 additions and 57 deletions
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tests/MultiLatticeSearchTest.cpp
+12 -30
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@@ -5,17 +5,6 @@
#include "../image_analysis/indexing/MultiLatticeSearch.h"
namespace {
// Rotation-invariant comparison via Gram matrix G = L^T L
void check_same_cell(const CrystalLattice &a, const CrystalLattice &b, double margin) {
const Coord av[3] = {a.Vec0(), a.Vec1(), a.Vec2()};
const Coord bv[3] = {b.Vec0(), b.Vec1(), b.Vec2()};
for (int i = 0; i < 3; i++)
for (int j = 0; j < 3; j++)
CHECK((av[i] * av[j]) == Catch::Approx(bv[i] * bv[j]).margin(margin));
}
}
TEST_CASE("MultiLatticeSearch_RecoversRotation") {
CrystalLattice reference(40, 50, 80, 90, 95, 90);
@@ -30,36 +19,24 @@ TEST_CASE("MultiLatticeSearch_RecoversRotation") {
auto result = MultiLatticeSearch({reference, rotated});
REQUIRE(result.size() == 2);
// First entry: identity
CHECK(result[0].rotation_vector.Length() == Catch::Approx(0.0).margin(1e-6));
check_same_cell(result[0].output_lattice, reference, 1e-3);
REQUIRE(result.size() == 1);
// Second entry: angle and axis recovered
CHECK(result[1].rotation_vector.Length() == Catch::Approx(angle).margin(1e-4));
const Coord recovered_axis = result[1].rotation_vector.Normalize();
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));
// output_lattice is a proper rotation of the reference => same metric
check_same_cell(result[1].output_lattice, reference, 1e-2);
// and output equals the rotated input (same orientation)
check_same_cell(result[1].output_lattice, rotated, 1e-2);
}
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.size() == 1);
CHECK(result[0].rotation_vector.Length() == Catch::Approx(0.0).margin(1e-6));
REQUIRE(result.empty());
}
TEST_CASE("MultiLatticeSearch_Empty") {
@@ -67,6 +44,8 @@ TEST_CASE("MultiLatticeSearch_Empty") {
CHECK(result.empty());
}
#include <iostream>
TEST_CASE("MultiLatticeSearch_EP") {
// Real EP case
CrystalLattice cell1(Coord(-13.2, -30.0, -29.6),
@@ -77,7 +56,10 @@ TEST_CASE("MultiLatticeSearch_EP") {
Coord(1.8, 45.4, -23.7)
);
auto result = MultiLatticeSearch({cell1, cell2},
0.1, 5);
REQUIRE(result.size() == 2);
auto result = MultiLatticeSearch({cell1, cell2}, 0.1, 3);
REQUIRE(result.size() == 1);
std::cout << result[0].rotation_vector << std::endl;
std::cout << result[0].rotation_vector.Length() * 180.0 / M_PI << std::endl;
}