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v1.0.0-rc.72

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leonarski_f
2025-09-08 20:28:59 +02:00
parent 6c88c6902e
commit c67337cfe1
275 changed files with 7525 additions and 1039 deletions
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86
tests/IndexingUnitTest.cpp
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@@ -5,92 +5,6 @@
#include "../writer/HDF5Objects.h"
#include "../image_analysis/indexing/IndexerFactory.h"
TEST_CASE("CrystalLattice") {
CrystalLattice l(50,60,80, 90, 90, 90);
REQUIRE(l.Vec0().Length() == Catch::Approx(50));
REQUIRE(l.Vec1().Length() == Catch::Approx(60));
REQUIRE(l.Vec2().Length() == Catch::Approx(80));
REQUIRE(angle_deg(l.Vec0(), l.Vec2()) == 90);
REQUIRE(angle_deg(l.Vec0(), l.Vec1()) == 90);
REQUIRE(angle_deg(l.Vec1(), l.Vec2()) == 90);
auto uc0 = l.GetUnitCell();
REQUIRE(uc0.a == Catch::Approx(50));
REQUIRE(uc0.b == Catch::Approx(60));
REQUIRE(uc0.c == Catch::Approx(80));
REQUIRE(uc0.alpha == Catch::Approx(90));
REQUIRE(uc0.beta == Catch::Approx(90));
REQUIRE(uc0.gamma == Catch::Approx(90));
l = CrystalLattice(30, 40, 70, 90, 95, 90);
REQUIRE(l.Vec0().Length() == Catch::Approx(30));
REQUIRE(l.Vec1().Length() == Catch::Approx(40));
REQUIRE(l.Vec2().Length() == Catch::Approx(70));
REQUIRE(angle_deg(l.Vec0(), l.Vec2()) == 95);
REQUIRE(angle_deg(l.Vec0(), l.Vec1()) == 90);
REQUIRE(angle_deg(l.Vec1(), l.Vec2()) == 90);
auto uc1 = l.GetUnitCell();
REQUIRE(uc1.a == Catch::Approx(30));
REQUIRE(uc1.b == Catch::Approx(40));
REQUIRE(uc1.c == Catch::Approx(70));
REQUIRE(uc1.alpha == Catch::Approx(90));
REQUIRE(uc1.beta == Catch::Approx(95));
REQUIRE(uc1.gamma == Catch::Approx(90));
l = CrystalLattice(45, 45, 70, 90, 90, 120);
REQUIRE(l.Vec0().Length() == Catch::Approx(45));
REQUIRE(l.Vec1().Length() == Catch::Approx(45));
REQUIRE(l.Vec2().Length() == Catch::Approx(70));
REQUIRE(angle_deg(l.Vec0(), l.Vec2()) == Catch::Approx(90));
REQUIRE(angle_deg(l.Vec0(), l.Vec1()) == Catch::Approx(120));
REQUIRE(angle_deg(l.Vec1(), l.Vec2()) == Catch::Approx(90));
auto uc2 = l.GetUnitCell();
REQUIRE(uc2.a == Catch::Approx(45));
REQUIRE(uc2.b == Catch::Approx(45));
REQUIRE(uc2.c == Catch::Approx(70));
REQUIRE(uc2.alpha == Catch::Approx(90));
REQUIRE(uc2.beta == Catch::Approx(90));
REQUIRE(uc2.gamma == Catch::Approx(120));
}
TEST_CASE("CrystalLattice_Sort") {
CrystalLattice l(80,60,50, 120, 90, 90);
REQUIRE(l.Vec0().Length() == Catch::Approx(50));
REQUIRE(l.Vec1().Length() == Catch::Approx(60));
REQUIRE(l.Vec2().Length() == Catch::Approx(80));
REQUIRE(angle_deg(l.Vec0(), l.Vec2()) == Catch::Approx(90));
REQUIRE(angle_deg(l.Vec0(), l.Vec1()) == Catch::Approx(120));
REQUIRE(angle_deg(l.Vec1(), l.Vec2()) == Catch::Approx(90));
}
TEST_CASE("CrystalLattice_Handedness") {
CrystalLattice l(Coord(1,0,0), Coord(0,1,0), Coord(0,0,-1));
REQUIRE(l.Vec0().x == Catch::Approx(1));
REQUIRE(l.Vec1().y == Catch::Approx(1));
REQUIRE(l.Vec2().z == Catch::Approx(1));
}
TEST_CASE("CrystalLattice_Volume") {
CrystalLattice l(50, 60, 80, 90, 90, 90);
REQUIRE(l.CalcVolume() == 50 * 60 * 80);
CrystalLattice l2(50,60,80, 90, 120, 90);
float sin120 = std::sqrt(3) / 2;
REQUIRE(l2.CalcVolume() == Catch::Approx(50 * 60 * 80 * sin120));
}
TEST_CASE("CrystalLattice_Recip") {
CrystalLattice l(50,60,80, 90, 90, 90);
REQUIRE(l.Astar().Length() == Catch::Approx(1/50.0));
REQUIRE(l.Astar().x == Catch::Approx(1/50.0));
REQUIRE(l.Bstar().Length() == Catch::Approx(1/60.0));
REQUIRE(l.Bstar().y == Catch::Approx(1/60.0));
REQUIRE(l.Cstar().Length() == Catch::Approx(1/80.0));
REQUIRE(l.Cstar().z == Catch::Approx(1/80.0));
}
inline double round_err(double x) {
return std::abs(x - std::round(x));
}