AtomType
Class representing an atom type.
- Properties:
-
- System
- - The system which the Atom Type belongs to
- Number
- - Serial number of the atom type
- Atoms
- - List of Atoms belonging to this AtomType
- Charge
- - Charge of the atom-type as average over charges of all atoms of the type in a.u.
- Mass
- - Mass of the atom-type as average over masses of all atoms of the type in a.u.
-
- Methods:
-
- WriteAsRDFinp()
- - Return a string representation of AtomType for RDF.inp
- AddAtom(atom)
- - Add atom to the AtomType
