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version 1.0.0-rc.26

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This commit is contained in:
leonarski_f
2024-11-26 16:04:38 +01:00
parent 9ab5206c12
commit b3e745a8dd
203 changed files with 2969 additions and 1509 deletions
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tests/IndexingUnitTest.cpp
+24
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@@ -16,6 +16,14 @@ TEST_CASE("CrystalLattice") {
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(make_unit_cell(30, 40, 70, 90, 95, 90));
REQUIRE(l.Vec0().Length() == Catch::Approx(30));
REQUIRE(l.Vec1().Length() == Catch::Approx(40));
@@ -24,6 +32,14 @@ TEST_CASE("CrystalLattice") {
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(make_unit_cell(45, 45, 70, 90, 90, 120));
REQUIRE(l.Vec0().Length() == Catch::Approx(45));
REQUIRE(l.Vec1().Length() == Catch::Approx(45));
@@ -31,6 +47,14 @@ TEST_CASE("CrystalLattice") {
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));
}
inline double round_err(double x) {