void MoietyTest::size() { chemkit::Molecule molecule; chemkit::Atom* atomH = molecule.addAtom("H"); chemkit::Atom* atomC = molecule.addAtom("C"); std::vector<chemkit::Atom *> moietyAtoms; moietyAtoms.push_back(atomH); moietyAtoms.push_back(atomC); chemkit::Moiety moiety(moietyAtoms); QCOMPARE(moiety.size(), size_t(2)); QCOMPARE(chemkit::Moiety().size(), size_t(0)); }
void MoietyTest::molecule() { chemkit::Molecule* molecule = new chemkit::Molecule; chemkit::Atom* atomH = molecule->addAtom("H"); std::vector<chemkit::Atom*> moietyAtoms; moietyAtoms.push_back(atomH); chemkit::Moiety moiety(moietyAtoms); QVERIFY(moiety.molecule() == molecule); chemkit::Moiety emptyMoiety; QVERIFY(emptyMoiety.molecule() == 0); delete molecule; }
void MoietyTest::atomCount() { chemkit::Molecule* molecule = new chemkit::Molecule; chemkit::Atom* atomH = molecule->addAtom("H"); chemkit::Atom* atomC = molecule->addAtom("C"); std::vector<chemkit::Atom*> moietyAtoms; moietyAtoms.push_back(atomH); moietyAtoms.push_back(atomC); chemkit::Moiety moiety(moietyAtoms); QCOMPARE(moiety.atomCount(), 2); QCOMPARE(chemkit::Moiety().atomCount(),0); delete molecule; }
void MoietyTest::isEmpty() { chemkit::Molecule* molecule = new chemkit::Molecule; chemkit::Atom* atomH = molecule->addAtom("H"); chemkit::Atom* atomC = molecule->addAtom("C"); std::vector<chemkit::Atom*> moietyAtoms; moietyAtoms.push_back(atomH); moietyAtoms.push_back(atomC); chemkit::Moiety moiety(moietyAtoms); QCOMPARE(moiety.isEmpty(), false); QCOMPARE(chemkit::Moiety().isEmpty(),true); delete molecule; }