// // Copyright (C) 2005-2019 Greg Landrum and Rational Discovery LLC // // @@ 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 "FreeChemicalFeature.h" #include #include #include #include using namespace ChemicalFeatures; void test1() { std::cout << "-----------------------------------------" << std::endl; std::cout << "Test1" << std::endl; FreeChemicalFeature f1("foo", "bar", RDGeom::Point3D(1, 1, 1)); TEST_ASSERT(f1.getId() == -1); TEST_ASSERT(f1.getFamily() == "foo"); TEST_ASSERT(f1.getType() == "bar"); TEST_ASSERT(RDKit::feq(f1.getPos().x, 1.0)); TEST_ASSERT(RDKit::feq(f1.getPos().y, 1.0)); TEST_ASSERT(RDKit::feq(f1.getPos().z, 1.0)); FreeChemicalFeature f2("foo", "bar", RDGeom::Point3D(1, 1, 1), 123); TEST_ASSERT(f2.getId() == 123); TEST_ASSERT(f2.getFamily() == "foo"); TEST_ASSERT(f2.getType() == "bar"); TEST_ASSERT(RDKit::feq(f2.getPos().x, 1.0)); TEST_ASSERT(RDKit::feq(f2.getPos().y, 1.0)); TEST_ASSERT(RDKit::feq(f2.getPos().z, 1.0)); FreeChemicalFeature f3; f3.initFromString(f2.toString()); TEST_ASSERT(f3.getId() == 123); TEST_ASSERT(f3.getFamily() == "foo"); TEST_ASSERT(f3.getType() == "bar"); TEST_ASSERT(RDKit::feq(f3.getPos().x, 1.0)); TEST_ASSERT(RDKit::feq(f3.getPos().y, 1.0)); TEST_ASSERT(RDKit::feq(f3.getPos().z, 1.0)); FreeChemicalFeature f4(f2); TEST_ASSERT(f4.getId() == 123); TEST_ASSERT(f4.getFamily() == "foo"); TEST_ASSERT(f4.getType() == "bar"); TEST_ASSERT(RDKit::feq(f4.getPos().x, 1.0)); TEST_ASSERT(RDKit::feq(f4.getPos().y, 1.0)); TEST_ASSERT(RDKit::feq(f4.getPos().z, 1.0)); std::cout << "Done" << std::endl; } int main() { test1(); return 0; }