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