Merge pull request #118 from RosettaCommons/vmullig/mastermerge
Updates to GenKIC
This merge primarily updates GeneralizedKIC with a new pre_selection_mover option that allows an arbitrary mover to be applied to all candidate closures prior to picking one. (This would allow, for example, a user to run the packer and a side-chain minimizer prior to choosing a low-energy solution with the fullatom scorefunction.)
Other tweaks in this include:
-- Updating beta-3-amino acids with the METALBINDING property
-- Updates to the set_phi, set_psi, and set_omega functions in core::pose::Pose to correctly associate these with the appropriate backbone dihedral angles in beta-3-amino acids. (Also, added a theta() and set_theta() function for the additional beta-amino acid dihedral angle).
-- A typo fix in a D-proline variant type.
-- Tweaks to the MolecularSurfaceCalculator to allow it to be used with metalloproteins (currently by ignoring metals, though actual support for metals can be added in the future). It was crashing when it encountered a metal, before, so ignoring metals is an improvement.
Current test failures:
--PyRosetta tests (failing for everything right now until the owning pointer issues are resolved).
--cxx11thread build (already failing).
--Some numerical instability in some integration tests (all of which are showing similar numerical instability in previous tests; none of which seem to be related to my changes).