def __init__(self, atomtype, bondtype, atomic_number, mass, charge, ptype, C6, C12): # TODO: figure out where bondtype is provided and remove it AbstractAtomType.__init__(self, atomtype, atomic_number, mass, charge, ptype) self.C6 = C6 self.C12 = C12
def __init__(self, atomtype, bondtype, atomic_number, mass, charge, ptype, sigma, epsilon): AbstractAtomType.__init__(self, atomtype, bondtype, atomic_number, mass, charge, ptype) self.sigma = sigma self.epsilon = epsilon