[dev] Using h-bonding values in new energy term

Thanks for the quick and informative reply Andrew!

I actually don’t currently have a need to use this method in minimization, so I’m leaving the derivative unimplemented for now. But thanks for that extra info!

Here is what I came up with in my setup_for_scoring based on your advice. Does this look reasonable? Do I have to create a new type of CacheableData and add a corresponding value to the EnergiesCacheableDataType enum if  I want to cache my weights in the pose? (Why do you recommend caching them in the pose, rather than in my EnergyMethod?)

EDIT: Updated code for the sake of posterity

//MyEnergy.cc

//...

MyEnergy::MyEnergy(
		methods::EnergyMethodOptions const & options) :
		parent(methods::EnergyMethodCreatorOP(new MyEnergyCreator)),
		options_( hbonds::HBondOptionsCOP( hbonds::HBondOptionsOP( new hbonds::HBondOptions( options.hbond_options() ) ) )) {
  // ...
}

void MyEnergy::setup_for_scoring(pose::Pose& pose,
		const ScoreFunction&) const {
	pose.update_residue_neighbors();

	//initilaize hbond-based weights;
	using EnergiesCacheableDataType::ADJ_HBOND_WEIGHT_SET;
	hbonds::HBondSetOP hbond_set( new hbonds::HBondSet( pose ) );
	/* as far as I can tell, this constructor calls fill_hbond_set() for bb only;
	 * fill_hbond_set(), in turn, runs identify_hbonds_1way () and puts the energies into the hbond_set;
	 * So at this point hbond_set should have bb-bb hbond energies for this pose
	 */
	AdjHbondWeightSetOP weight_set (new AdjHbondWeightSet(pose.n_residue())); // Created 'class AdjHbondWeightSet : public basic::datacache::CacheableData'

	for ( Size i=1; i<= hbond_set->nhbonds(); ++i ) {
		hbonds::HBondCOP hbond (hbond_set->hbond_cop (i));
		weight_set->add(pose, hbond->don_res(), hbond->energy());
		weight_set->add(pose, hbond->acc_res(), hbond->energy()); //add this energy as a weight to this residue and bonded residues
	}
	pose.energies().data().set( ADJ_HBOND_WEIGHT_SET,  weight_set ); //Added ADJ_HBOND_WEIGHT_SET EnergiesCacheableDataType
}

void MyEnergy::residue_energy(core::conformation::Residue const & rsd,
		core::pose::Pose const & pose, EnergyMap & emap) const {
      
  /* ... compute base_energy ... */

	using EnergiesCacheableDataType::ADJ_HBOND_WEIGHT_SET;
	AdjHbondWeightSet const & weight_set (static_cast< AdjHbondWeightSet const & > (pose.energies().data().get( ADJ_HBOND_WEIGHT_SET )));
	core::Real hb_weight (weight_set.get(rsd.seqpos()));

	emap[my_energy] += hb_weight * base_energy;

}

OLD CODE:

void MyEnergy::setup_for_scoring(pose::Pose& pose,
		const ScoreFunction&) const {
	pose.update_residue_neighbors();

	//initilaize hbond-based weights;
	using EnergiesCacheableDataType::HBOND_SET;
	hbonds::HBondSetOP hbond_set( new hbonds::HBondSet( *options_, pose.total_residue() ) );
	/* as far as I can tell, this constructor calls fill_hbond_set() for bb only;
	 * fill_hbond_set(), in turn, runs identify_hbonds_1way () and puts the energies into the hbond_set;
	 * So at this point hbond_set should have bb-bb hbond energies for this pose
	 */
	MyResidueWeightSet weight_set (/*...*/); // need to create a new type of CacheableData?
	
	for ( Size i=1; i<= hbond_set->nhbonds(); ++i ) {
		hbonds::HBondCOP hbond (hbond_set->hbond_cop (i));
		weight_set.add(pose, hbond->don_res(),hbond->energy());
		weight_set.add(pose, hbond->acc_res(),hbond->energy()); //add this energy as a weight to this residue and bonded residues
	}

	pose.energies().data().set( MY_RESIDUE_WEIGHT_SET, new MyResidueWeightSetOP (weight_set) ); //need to add a value to EnergiesCacheableDataType(?)
}

- Igor

Thanks for all the valuable info. I updated the code above for posterity for anyone else who may stumble upon it.