I’m not aware of a canned function which will allow this.
What you’ll have to do is extract the information from the EnergyGraph object that’s stored in a Pose after a call to scoring. (Be sure to score the pose prior to extracting the data, else you might get a crash, and you’ll certainly get nonsense numbers.)
To get the total score between to residues `resi1` and `resi2` (in the start-at-one, Pose-numbered integer form):
pose.energies().energy_graph().find_energy_edge( resi1, resi2 ).dot( scorefxn.weights() )
If you want the unweighted energies or the score for particular components, you can also pull that out of the particular edge.
Note: For efficiency purposes, the backbone hydrogen bonds aren’t included as pairwise energies by default. To correct for this, you’ll have to set an option in the EnergyMethodOptions — Do this *before* you score the pose with the scorefunction.
emeth_opt = scorefxn.energy_method_options().clone()
emeth_opt.hbond_options().decompose_bb_hb_into_pair_energies( True )
scorefxn->set_energy_method_options( emeth_opt )
.
