graphcon.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	graphcon
	uses a combination of graphs and hashing to determine if two molecules are topologically equivalent, and if so, finds the one by one mapping

Functions/Subroutines
subroutine, public	graphcon::hash_molecule (reference, kind_ref, hash)
	hashes a molecule to a number. Molecules that are the (topologically) the same have the same hash. However, there is a small chance that molecules with the same hash are different More...
subroutine, public	graphcon::reorder_graph (reference, unordered, order, matches)
	If two molecules are topologically the same, finds the ordering that maps the unordered one on the ordered one. More...