Python AbstractAtomType Examples

Example #1

 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

Example #2

File: atom_c_type.py Project: mrshirts/InterMol

 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

Example #3

File: atom_sigeps_type.py Project: ctk3b/InterMol

 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

Example #4

 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