commit cd4c8de0d49b3a523091f756785370c2adf91ff4 Merge: c17fd4d f304ab3 Date: Mon Jun 29 13:41:46 2020 -0700 Merge pull request #4761 from RosettaCommons/vmullig/all_to_all_pnear_analysis Add PNear analysis for many states. I'm using peptide structure prediction to train ML models that can recognize peptides that fold well. A single structure prediction run actually generates far more data than I'm using. It would be useful to compute and output PNear to all of the negative states in addition to PNear to the state that I'm designing for, to give me more data for training. This PR adds this functionality. Tasks: - [x] Add new option. - [x] Register new option. - [x] Have the new option do something: - [x] Add a new step to the `HierarchicalHybridJDApplication` class for this computation: - [x] Sends a request for each state in turn from the emperor node to all slave nodes. - [x] Each slave node broadcasts that state to all other slave nodes. - [x] All slave nodes compute RMSD to that state. - [x] Emperor collects RMSDs up the hierarchy and carries out PNear calculation. - [x] Repeat for each relevant state. - [x] Write out PNear list at end. - [x] Error if used with `-compute_rmsd_to_lowest option.`. - ~~Check and address issue #4738~~ --> separate pull request. - [x] Documentation. - [x] Integration test. - [x] Beauty. commit c17fd4d9e06b525d81295db6b05db4abdaada8c2 Date: Fri Jun 26 10:04:03 2020 -0700 Add UDPSocketClient access to pymolMover (#4753) This pr adds getters/setters for the address/port of the pymolmover (or internally the UDPSocketClient) the expected usage is shown in the test that have been added -> specifically the new set_link function. commit 26505c553176aba7fbaaf1abae8e6b2f143a4ca8 Date: Tue Jun 23 18:07:53 2020 -0400 beautifying commit b2bcaec52b2266317641f24dcb8ffd10e9282dea Merge: e0f41a7 cd78cbce Date: Mon Jun 22 20:25:22 2020 -0400 Merge pull request #4805 from RosettaCommons/smlewis/fix_lemmin Update rosetta_citations.txt fixing Gordon's name this will probably cause cosmetic itest changes if anything uses this code in the itests commit e0f41a746dbf6570d0f94fa2bbdd6cf033615477 Merge: d2d9f90 1f83a53 Date: Mon Jun 22 14:00:31 2020 -0400 Merge pull request #4756 from RosettaCommons/jonpliu-patch-3 Carbohydrates: adding lactyl sugars to the database