「view this page in B3 βῆτα server」

Revisions №59103

branch: master 「№59103」
Commited by: Vikram K. Mulligan
GitHub commit link: 「d745bee4e2ef5c5a」 「№1801」
Difference from previous tested commit:  code diff
Commit date: 2016-11-27 20:20:35

Merge pull request #1801 from RosettaCommons/vmullig/tbmb_predict Add support for sampling threefold-symmetric crosslinkers during peptide structure prediction Tasks: - [x] Add a mover to place 1,3,5-tris(bromomethyl)benzene and other three-way crosslinkers. - [x] It should take a ResidueSelector to pick three residues. - [x] It should add and place the linker. - [x] It should set up constraints. - [x] Distance. - [x] Torsion. - [x] It should have an option to pack and minimize the linker and the side-chains to which it's connected. - [x] It should have an option to do a final relaxation of the structure. - [x] It needs a parse_my_tag(). - [x] It needs a way to set different crosslinkers. - [x] Optional distance filters. - [x] Optional filters for pre- and post-minimization energy. - [x] More controls for stringency of filters. - [x] Integration tests. - [x] Documentation. - [x] Add support for symmetry. - [x] Integration test. - [x] Documentation. - [x] Add options and code to call the above in simple_cycpep_predict. - [x] Debug RMSD steps. - [x] Debug de-permutation steps. - [x] More controls for stringency of filters. - [x] Integration test. - [x] Re-enable filters in integration test. - [x] Documentation. - [x] Aw, crap -- I'll need to write XML schema for the new mover. - [x] Beauty. Put off to a future pull request: - Add options to call the above in classic <i>ab initio</i>. - Add other threefold-symmetric crosslinkers (<i>e.g.</i> Kathy's case). - Maybe generalize this for Nfold-symmetric crosslinkers?