Daniel Russel wrote: > Well, it is not a potential, it generates scoring function terms. > Perhaps something like ScoreFunctionCreator would be better.
I said you'd hate it. ;) But no matter. On closer inspection I suspect it wouldn't work anyway without rather close coupling to the restraints (e.g. ProximityRestraint). The clone & translate approach we discussed before is probably more applicable to Bret's restraints.
> More substantially, it is not clear to me that we shouldn't have it > directly evaluate the score from the particles and skip the function > object creation. Creating the ScoreFunc doesn't cache anything useful > and just adds another layer of indirection. Internally they can use > ScoreFuncs if they want.
I'm not sure what you mean here - could you expand a little? It seems to me that they wouldn't be able to "directly evaluate the score from the particles" because that's the restraint's job. And a harmonic scoring function shouldn't care about the particles anyway - it could be acting on a distance (two particles), a dihedral (four particles) etc. But perhaps I'm missing part of your idea here.
Ben