Chain statistics

To get information on the connectivity of a material one can also rely on chain statistics.
The idea of this calculation is to look for path between 2 atoms A and B, respecting the following rules:

• Total coordination for A ($$\alpha$$) must be $$\ne$$ 2

• Total coordination for B ($$\beta$$) must be $$\ne$$ 2

• Total coordination for all atom(s) between A and B must be equal to 2.

Chains are then litteraly succession of atoms isolated from the rest of the material.
Atomes offers several options to enforce specific definition of a chain for the search:

• Total coordination for A and B can be restricted to 1: searching for chains would mean searching for isolated 1 dimensional (on a coordination point of view) structures in the material.

• The chemistry of the atoms in the chain(s) can be considered:

• Only searching for AAAA ($$\alpha\alpha\alpha\alpha$$) chains (homopolar bonds exclusively).

• Excluding homopolar bonds from the search (heteropolar bonds exclusively).

• Only searching for ABAB ($$\alpha\beta\alpha\beta$$) chains (perfect alternate of heteropolar bonds.