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CrystalLattice: Handle Monoclinic cell to enforce obtuse beta

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This commit is contained in:
leonarski_f
2026-03-03 14:36:08 +01:00
parent f3e0a15d26
commit 2e08bff4df
3 changed files with 6 additions and 34 deletions
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tests/CrystalLatticeTest.cpp
+3 -5
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@@ -67,10 +67,8 @@ TEST_CASE("CrystalLattice_Sort") {
TEST_CASE("CrystalLattice_ReorderMonoclinic") {
std::vector<CrystalLattice> latt = {
{85,70,60, 85, 90, 90},
{60,70,85, 90, 90, 85},
{60,85,70, 90, 85, 90},
{70,60,85, 90, 90, 85}
{60, 85, 70, 90, 70, 90},
{60, 85, 70, 90, 110, 90},
};
for (const auto &l_in :latt) {
CrystalLattice l = l_in;
@@ -79,7 +77,7 @@ TEST_CASE("CrystalLattice_ReorderMonoclinic") {
CHECK(l.Vec0().Length() == Catch::Approx(60));
CHECK(l.Vec1().Length() == Catch::Approx(85));
CHECK(l.Vec2().Length() == Catch::Approx(70));
CHECK(l.GetUnitCell().beta == Catch::Approx(95.0));
CHECK(l.GetUnitCell().beta == Catch::Approx(110.0));
}
}