Merge pull request #5928 from RosettaCommons/roccomoretti/interactive_rarey_constraints
[Foldit] Add Rarey rotamer library based torsions.
Coming off of PR #5927 (the content of which is included in this branch), I noticed that it would be really nice to include the ability to minimize against the torsions.
By using some of the changes from PR #5926 (which actually was triggered by this effort), I was able to make a SingleResidueRotamerLibrary which bases itself off of the Rarey torsion definitions. Anything "green" has zero energies, but orange and red torsions have harmonic-deviation energetic penalties. (So the energy wells are effectively flat harmonic like.)
The current sd parameters were chosen to roughly match the penalty energies seen with fa_dun in a small (two residue) test set. Matching those parameters is good, as the current setup (using the SingleResidueRotamerLibrary mechanism) means that the energies for the Rarey show up in the fa_dun term.
The primary goal of this branch was the energy and minimization behavior, but we also can use it for sampling -- rotamer generation proceeds by randomly choosing torsions in the green regions. It's not great (as it misses ring sampling and any torsions which aren't mapped by the Rarey library), but it's much, much faster than the current RDKit-based rotamers.
Which torsion library to use for designed ligands can now be selected from the puzzle setup file.