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.