BondType:
The BondType is a group of bonds (pairwise or angle-bending), which are belonging to the same molecular type and described by the same interactions potential.
- Properties:
-
- MolType
- - Molecular Type the BondType belongs to
- Name
- - Bond Type name for text representation
- ID
- - Serial number of the Bond Type within all BondTypes of the System
- Number
- - Serial number of the BondType within all BondTypes of the MolecularType
- Bonds
- - List of Bonds belonging to this BondType
- AtomGroups
- - List of atom groups (duplets/triplets), each group represents one bond of the BondType
-
- Methods:
-
- AddBond(bond)
- - Add bond to the BondType
- Write2MCM(stream)
- - Write the bond type to the output-stream in mcm-file format.
- WriteAsRDFinp()
- - Print the BondType as line for RDF.inp file. Useful when writing script generating RDF.inp
