Merge pull request #1224 from RosettaCommons/vmullig/binselector
Add a ResidueSelector to select residues based on their torsion bin (e.g. ABEGO bin)
This should be useful for peptide design, as well as for canonical design in which one might want to design positions in the A bin with helix-favouring residues and positions in the B bin with strand-favouring residues, etc.
Tasks:
- Create ResidueSelector with Jared's nifty scripts.
- Add BinSelectorCreator to ResidueSelectorCreators.hh.
- Add ResidueSelector to core.3.src.settings.
- Loading of bin definitions.
- Write apply() function.
- Write parse_my_tag() function.
- Unit tests.
- Selector XSD.
- Integration test.
- Add bin_params files for selecting residues in L- or D-proline bins.
- Test for this, too.
- Option to only select alpha-amino acids.
- Documentation.
- Beauty.
Also:
X Fix PhiSelector bug identified by Parisa --> put off to a future pull request.
- Fix a little bug in the RESET command in ResidueLevelTask_ (unnecessary debug_asserts that tripped things up in debug mode).
- Integration test for PhiSelector, too.