Closed ffl096 closed 11 months ago
Thanks for spotting this! I agree to iterate only over the nodes, great idea.
sanity check: Is it what networkx does?
NetworkX iterates over the nodes.
I think there is a need for both: Iterating over the nodes and over all faces in the complex. The normal __iter__
method could iterate over the nodes and a dedicated iter_atoms
over all faces in the complex.
This would be akin to NetworkX's iterating over G
(or G.nodes
) and over G.edges
.
Iterating over complexes is inconsistent across different complex types:
We should make this consistent across all implementations and add a definition to the
Complex
ABC. I would suggest for the__iter__
method to iterate over all atoms in a complex. Any thoughts?