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