Re: [IMP-dev] Proposal: replace BasicScoreFuncParams with PairPotential

[Ben Webb <>]

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
--
                      http://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
	- Sir Arthur Conan Doyle