TEST_F(MoleculeTest, addBond) { Molecule molecule; EXPECT_EQ(molecule.bondCount(), static_cast<Index>(0)); Atom a = molecule.addAtom(1); Atom b = molecule.addAtom(1); Bond bondAB = molecule.addBond(a, b); EXPECT_TRUE(bondAB.isValid()); EXPECT_EQ(bondAB.molecule(), &molecule); EXPECT_EQ(molecule.bondCount(), static_cast<Index>(1)); EXPECT_EQ(bondAB.index(), static_cast<Index>(0)); EXPECT_EQ(bondAB.atom1().index(), a.index()); EXPECT_EQ(bondAB.atom2().index(), b.index()); EXPECT_EQ(bondAB.order(), static_cast<unsigned char>(1)); Atom c = molecule.addAtom(1); Bond bondBC = molecule.addBond(b, c, 2); EXPECT_TRUE(bondBC.isValid()); EXPECT_EQ(molecule.bondCount(), static_cast<Index>(2)); EXPECT_EQ(bondBC.index(), static_cast<Index>(1)); EXPECT_EQ(bondBC.order(), static_cast<unsigned char>(2)); // try to lookup nonexistant bond Bond bond = molecule.bond(a, c); EXPECT_FALSE(bond.isValid()); // try to lookup bond between a and b bond = molecule.bond(a, b); EXPECT_TRUE(bond.isValid()); EXPECT_EQ(bond.molecule(), &molecule); EXPECT_EQ(bond.atom1().index(), a.index()); EXPECT_EQ(bond.atom2().index(), b.index()); // try to lookup bond between b and c by index bond = molecule.bond(1); EXPECT_TRUE(bond.isValid()); EXPECT_EQ(bond.molecule(), &molecule); EXPECT_EQ(bond.atom1().index(), b.index()); EXPECT_EQ(bond.atom2().index(), c.index()); }