// // Copyright (C) 2005-2025 Greg Landrum and other RDKit contributors // // @@ All Rights Reserved @@ // This file is part of the RDKit. // The contents are covered by the terms of the BSD license // which is included in the file license.txt, found at the root // of the RDKit source tree. // // #include #include #include "FreeChemicalFeature.h" #include using namespace ChemicalFeatures; TEST_CASE("FreeChemicalFeature Tests") { FreeChemicalFeature f1("foo", "bar", RDGeom::Point3D(1, 1, 1)); REQUIRE(f1.getId() == -1); REQUIRE(f1.getFamily() == "foo"); REQUIRE(f1.getType() == "bar"); REQUIRE_THAT(f1.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f1.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f1.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6)); FreeChemicalFeature f2("foo", "bar", RDGeom::Point3D(1, 1, 1), 123); REQUIRE(f2.getId() == 123); REQUIRE(f2.getFamily() == "foo"); REQUIRE(f2.getType() == "bar"); REQUIRE_THAT(f2.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f2.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f2.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6)); FreeChemicalFeature f3; f3.initFromString(f2.toString()); REQUIRE(f3.getId() == 123); REQUIRE(f3.getFamily() == "foo"); REQUIRE(f3.getType() == "bar"); REQUIRE_THAT(f3.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f3.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f3.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6)); FreeChemicalFeature f4(f2); REQUIRE(f4.getId() == 123); REQUIRE(f4.getFamily() == "foo"); REQUIRE(f4.getType() == "bar"); REQUIRE_THAT(f4.getPos().x, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f4.getPos().y, Catch::Matchers::WithinAbs(1.0, 1e-6)); REQUIRE_THAT(f4.getPos().z, Catch::Matchers::WithinAbs(1.0, 1e-6)); }