public void TestSetMM2Parameters() { forceFieldConfigurator.SetMM2Parameters(); Assert.IsNotNull(forceFieldConfigurator.GetParameterSet()); var atomtypeList = forceFieldConfigurator.AtomTypes; IAtomType atomtype1 = atomtypeList[1]; Assert.AreEqual("Csp2", atomtype1.AtomTypeName); Assert.AreEqual(6, (int)atomtype1.AtomicNumber); Assert.AreEqual(12, (int)atomtype1.MassNumber); }