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Revisions №57783

branch: master 「№57783」
Commited by: Vikram K. Mulligan
GitHub commit link: 「9dcf3fbf3675a61e」 「№428」
Difference from previous tested commit:  code diff
Commit date: 2015-04-07 20:37:59

Merge pull request #428 from RosettaCommons/vmullig/bbgridsampler Vmullig/bbgridsampler This creates a grid sampler for mainchain torsion angles, which operates by creating a chain of residues of a given type and setting mainchain torsions of all residues to the same set of values, cycling through all possible sets of values. This is useful for identifying internally-hydrogen bonded helical conformations (i.e. predicting stable secondary structures) of arbitrary heteropolymers. Tasks: -- Create the BackboneGridSampler mover. -- Create the BackboneGridSampler helper, that generates and keeps track of the list of mainchain torsion values to sample. -- Set up parse_my_tag() for BackboneGridSampler. -- Set up apply() function for BackboneGridSampler: -- Generate geometry. -- Cap termini properly. -- Sample and score. -- Call sub-movers. -- Respect sub-mover exit status. -- Operate in parallel mode. -- Create integration tests. -- Basic operations (sampling a dihedral and keeping another fixed). -- Nstruct mode and calling a mover. -- Update documentation. -- Update patches for SRI's novel heteropolymer backbones. -- Update the MM torsion parameters for SRI's novel heteropolymer backbones. Also: -- Update the BundleGridSampler to respect sub-mover exit status. -- Removed a little bit of unneeded output from the BundleGridSampler. Expected test changes: -- Cosmetic changes to the BundleGridSampler (due to removed output). -- The new BackboneGridSampler integration tests will fail because they're new.

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