「view this page in B3 βῆτα server」

Revisions №59991

branch: master 「№59991」
Commited by: Jared Adolf-Bryfogle
GitHub commit link: 「3039e776d4bc792c」 「№2752」
Difference from previous tested commit:  code diff
Commit date: 2018-01-19 14:27:37

Merge pull request #2752 from RosettaCommons/jadolfbr/ab_design_optimize_interface MonteCarlo Interface Main === This PR adds a new derived MonteCarlo class called `MonteCarloInterface`, located in `simple_moves`. It uses the `InterfaceAnalyzerMover` to score the interface and optimize the **dG** of the interface specified. **dG** and **total_energy** CAN be weighted, with default of dG at 1.0. This can be integrated into protocols at will. Due to the need of a specific interface, it is implemented as protocol-specific instead of within `MonteCarlo` itself. The relevant option that can be accessed by a protocol to appropriately construct the `MonteCarloInterface` is `-mc_optimize_dG`. Options to change weights are given by `-mc_interface_weight` and `-mc_total_weight` Etc. === - This has been integrated into the `RosettaAntibodyDesign` protocol (enabled using `-mc_optimize_dG`) and shows significant improvement in interface quality in resulting models. The models should still be pruned/filtered by total energy, only considering the top 10 or 25 percent of decoys. - `RosettaAntibodyDesign` now minimizes using the neighbor list. I still don't know why this is not the default across Rosetta. Not using it is a pathology. - Small bug fix in RAbD to only add atom-pair constraints by default if using docking. Otherwise, they should be turned off. - Change the way cluster cutoffs work in RaBD to now be gene and cluster specific. Unit Tests ======= Add decently comprehensive tests for MonteCarlo(!!!) And MonteCarloInterface