# residue_pair_energies

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residue_pair_energies
#1

Hello!

I am trying to find the residues interacting with a particular residue of interest so as I can determine which residue-residue interaction is making the most contribution to a specific scoring term. However, I have not been able to find the residue_pair_energy function.

Do I need to write the function class to obtain this or is there a function that already available (e.g. to get atom-atom pairwise energies). If the latter case where is the function  located.

I have tried core.scoring.Energies but it does not exist there

Kamau

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Fri, 2017-12-01 09:21
kamau

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 )

Fri, 2017-12-01 09:52
rmoretti

Rocco

Thanks  alot I will give this a shot

Fri, 2017-12-01 16:50
kamau