Merge pull request #804 from RosettaCommons/vmullig/peptide_predict
Adds a pilot app to predict structures of backbone-cyclized peptides
This is basically one of my RosettaScripts converted to C++ and enhanced with tunable parameters that can't be adjusted easily in RosettaScripts without rewriting the script.
Tasks completed:
-- Add simple_cycpep_predict.cc in apps/pilot/vmullig.
-- Read in sequence and build peptide.
-- Cyclize.
-- Circular permutation.
-- Add constraints.
-- Read native.
-- Set omega and randomize mainchain torsions.
-- GenKIC closure
-- GenKIC filtering by rama and total hbonds.
-- Added rama filter to GenKIC.
-- Documentation for new rama filter.
-- Integration test for new rama filter.
-- Added scorefxn option to HbondsToResidue filter.
-- Documentation for this option.
-- FastRelax with high hbond strength of each GenKIC solution.
-- FastRelax top GenKIC solution, updating cyclic O and H.
-- Re-filter by total hbonds.
-- De-permute (undo the cyclic permutation).
-- Calculate RMSD to native.
-- Dump pose and filter results.
-- Repeat nstruct times.
-- Add integration test.
-- Add internal documentation.