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At this point, we have a decent implementation of the base data structures needed to implement additional site variants. This raises couple of issues:
Currently, the bookkeeping of Atoms in a Topology happens using an IndexedSet called _sites. This should probably changed to _atoms and additional site variants can be incorporated accordingly.
Some of the other Site Variants were discussed here . It might be worth revisiting them and adding these core classes now.
Probably this needs some additional discussion, so I am opening this issue to help facilitate that.
The text was updated successfully, but these errors were encountered:
At this point, we have a decent implementation of the base data structures needed to implement additional site variants. This raises couple of issues:
Atoms
in aTopology
happens using an IndexedSet called_sites
. This should probably changed to_atoms
and additional site variants can be incorporated accordingly.Probably this needs some additional discussion, so I am opening this issue to help facilitate that.
The text was updated successfully, but these errors were encountered: