Dear PyRosetta People,
I am trying to find the total score of an individual residue. This is my script so far:
scorefxn = get_fa_scorefxn()
scorefxn(pose)
AA_Score = pose.energies().residue_total_energies(5)
print(AA_Score)
It seems i get a massive print out, and when repeated for different residues gives the exact same values, so i am sure my script is wrong.
What is the correct way to get the total score for just 1 amino acid?
Category:
Post Situation:
Instead of residue_total_energies( ), which gives you an object that has the (unweighted) energies for all scoretypes (basically a map), you want the function residue_total_energy(), which will give you a value of the (weighted) total energy.