Merge pull request #1981 from RosettaCommons/kylebarlow/ddg_backrub
Enables use of our backrub ensemble sampling interface ddG protocol in RosettaScripts.
Integration test for the backrub ensemble sampling interface ddG protocol, implemented as a script
BackrubProtocol changes: ability to use residue selector to select pivot residues, option for apply() function to keep last sampled structure (instead of always recovering lowest energy sampled structure), trajectory options.
UseMultiCoolAnnealer task operation: allows use of MultiCoolAnnealer in RosettaScripts
ScoreFunction tags can now set fa_max_dis option in RosettaScripts.
Option to use harmonic function atom pairwise constraints in AddConstraintsToCurrentConformationMover. This functionality is used in the minimize_with_cst application, and is now available here in the protocols level (and is RosettaScripts accessible)
Option in MinMover to minimize to convergence, as measured by an absolute score convergence threshold. For example, if the maximum number of cycles is exceeded, and the score after minimization has changed by more than the threshold amount, minimization will be run again. This functionality is used in the minimize_with_cst command line application, and is now available here in the protocols level (and is RosettaScripts accessible).
Created InterfaceDdGMover to calculate change in binding ddGs, post mutation. Uses a saved reference Pose for either the wildtype or mutant state.