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SimonBoothroyd avatar SimonBoothroyd commented on June 25, 2024

My current hacky workaround:

def to_interchange(ff, top):
    inter = openff.interchange.Interchange.from_smirnoff(ff, top)

    for col_k, col_v in inter.collections.items():
        for pot_k, pot_v in col_v.potentials.items():
            if " " not in pot_k.id:
                handler = ff[pot_k.associated_handler]
                param = handler[pot_k.id]
            else:
                smirks, lp, match = pot_k.id.split(" ")
                handler = ff["VirtualSites"]
                (param,) = handler.get_parameter(
                    {"smirks": smirks, "name": lp, "match": match}
                )

            if not hasattr(param, "_cosmetic_attribs"):
                continue

            for attr in param._cosmetic_attribs:
                pot_v.parameters[attr] = getattr(param, f"_{attr}")

    return inter

from openff-interchange.

mattwthompson avatar mattwthompson commented on June 25, 2024

Seems fair, I don't use cosmetic attributes so this never occurred to me.

I figure the last loop in that block of code should do the trick, and having it turned on by default makes sense

from openff-interchange.

mattwthompson avatar mattwthompson commented on June 25, 2024

@SimonBoothroyd Looking at this more closely now - does it make sense to have it on the Potential or PotentialKey object? Right now Potential.parameters really only stores the stuff that describes the physics of the interaction, whereas i.e. stuff like parameterize_eval shoved in for ForceBalance's accounting seem like things that better live on pointers to those objects. I'm not sure if such a physics vs. bookkeeping distinction holds for other use cases.

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