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Re: [IMP-dev] Proposal: TypedPairScore

Looks good to me.

On Jun 24, 2008, at 8:03 PM, Ben Webb wrote:


For statistical potentials, TypedPairScore would delegate to another
PairScore depending on an integer attribute of the particles:

TypedPairScore(IntKey typekey) {
  create empty map(pair(atype,btype), PairScore*)
}

void set_pair_score(PairScore *ps, Int atype, Int btype) {
  swap if needed so atype <= btype
  set map[pair(atype,btype)] = ps
}

virtual void set_particle_type(Particle *p) {}

virtual Float evaluate(a, b, da) {
  if a does not have typekey, call set_particle_type to set it
  atype = a.get_value(typekey)
  same for b, btype
  swap if needed so atype <= btype
  return map[pair(atype,btype)].s(a,b,da)
}
For something like DOPE, a subclass would a) provide an additional map, 
from the DOPE residue name:atom name pairs to DOPE types, and b)
override set_particle_type to set the DOPE type of a particle by
querying the atom and residue decorators.

Comments?

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