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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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tests/DiffractionExperimentTest.cpp
+7 -3
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@@ -348,11 +348,15 @@ TEST_CASE("DiffractionExperiment_ZMQPreview", "[DiffractionExperiment]") {
TEST_CASE("DiffractionExperiment_SpaceGroup", "[DiffractionExperiment]") {
DiffractionExperiment x;
REQUIRE(!x.GetGemmiSpaceGroup());
REQUIRE(x.GetCrystalSystem() == gemmi::CrystalSystem::Monoclinic);
REQUIRE_THROWS(x.SpaceGroupNumber(-1));
REQUIRE_THROWS(x.SpaceGroupNumber(500));
REQUIRE_NOTHROW(x.SpaceGroupNumber(0));
REQUIRE_NOTHROW(x.SpaceGroupNumber(200));
REQUIRE(x.GetSpaceGroupNumber() == 200);
REQUIRE_NOTHROW(x.SpaceGroupNumber(96));
REQUIRE(x.GetSpaceGroupNumber() == 96);
REQUIRE(x.GetCrystalSystem() == gemmi::CrystalSystem::Tetragonal);
REQUIRE(x.GetGemmiSpaceGroup());
REQUIRE(x.GetSpaceGroupName() == "P43212");
}
TEST_CASE("DiffractionExperiment_SampleName", "[DiffractionExperiment]") {