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Revisions №59913

branch: master 「№59913」
Commited by: Jared Adolf-Bryfogle
GitHub commit link: 「1f19a8d503b7ec36」 「№2781」
Difference from previous tested commit:  code diff
Commit date: 2017-12-11 14:25:39

Merge pull request #2781 from RosettaCommons/jadolfbr/dih_cst_generator Main === Add a `DihedralConstraintGenerator` class using @tlinsky 's wonderful `ConstraintGenerator` framework. One instance works on a single dihedral angle type (aka Phi OR Psi). Use multiple generator to add constraints for multiple angles. Mainly works with BB dihedrals, by setting phi,psi,omega (`dihedral` option). Works with glycan backbones as well up to omega2. Additionally, you can set arbitrary dihedrals by defining the 4 atom names and 4 residues you want. (`dihedral_atoms` and `dihedral_residues` options). The StandardDeviation for the `CircularHarmonic` Func is set to a default of 16 degrees, which was found by taking the mean SD Within a particular CDR cluster and averaging all of those means together. The 16 degrees represents a good default that allows some movement, as well as useful lever-arm effects, but typically not huge changes to the overall structure of the loops. Other ==== - Updates to code_templates to remove the THREAD_LOCAL keywords. - Update rosetta_scripts_jd3 to allow printing of BOTH a RosettaScript template and a JobDefinition template if used without `-job_definition` option Tests ==== Includes a comprehensive Unit test for the `DihedralConstraintGenerator` testing the setting of particular dihedrals, custom dihedrals, and parsing custom dihedral angles from a RosettaScript.