Defines a covalent bond between two sites.
Initializes a covalent bond between two sites.
is_bonded(site1, site2, tol=0.2, bond_order=None)¶
Test if two sites are bonded, up to a certain limit.
- site1 (Site) – First site
- site2 (Site) – Second site
- tol (float) – Relative tolerance to test. Basically, the code checks if the distance between the sites is less than (1 + tol) * typical bond distances. Defaults to 0.2, i.e., 20% longer.
- bond_order – Bond order to test. If None, the code simply checks against all possible bond data. Defaults to None.
Boolean indicating whether two sites are bonded.
Length of the bond.
get_bond_length(sp1, sp2, bond_order=1)¶
Get the bond length between two species.
- sp1 (Specie) – First specie.
- sp2 (Specie) – Second specie.
- bond_order – For species with different possible bond orders, this allows one to obtain the bond length for a particular bond order. For example, to get the C=C bond length instead of the C-C bond length, this should be set to 2. Defaults to 1.
Bond length in Angstrom. None if no data is available.