Merge pull request #1556 from RosettaCommons/vmullig/sample_cispro
Add an option to simple_cycpep_predict to sample cis-omega values preceding D/L proline
This can be expanded later to include positions preceding N-methyl positions, too.
Tasks:
- Add option.
- Add code to do the sampling (the sample_cis_peptide_bond GeneralizedKICPerturber).
- Add integration test.
- Documentation.
- Beauty.
All tests pass except for the following integration tests:
- bridge_chains (known instability that Tom's fixing)
- simple_cycpep_predict_cispro (just added)
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Merge pull request #1551 from RosettaCommons/tjbrunette/fix_link_res
fixes seg fault in Rotamer links. Also, adds the ability to define template rotamers.
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Merge pull request #1552 from RosettaCommons/roccomoretti/integration_test_mode
Adjust integration.py to allow for other modes in demos tests.
e.g. release_debug
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Merge pull request #1484 from RosettaCommons/jadolfbr/LCM
LinkageConformerMover improvements
Make LinkageConformerMover use only carbohydrate residues if no move map is supplied. Why I didn't have this in the first place, is beyond me.
Make LCM/GlycanRelax not crash if a default, all-true (default-constructed) MoveMap is supplied (where the iterator returned is basically infinite or something strange)
Explicitly state what should be done on new inputs, better handling multiple apply calls for different structures/jobs/etc (This is where integration test changes were coming from - now they are gone. Yay for the testing server and the PR system!)
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Merge pull request #1548 from RosettaCommons/roccomoretti/molfile_to_params_chain
Add option to change chain letter in molfile_to_params.py
Allows different chain designations to be made for output PDBs.
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Merge pull request #1544 from RosettaCommons/tlinsky/extract_asymm_secstruct
When extracting asymmetric subunit, also extract/set pose.secstruct
CXX11 unit test failed initially, but passed when I resubmitted: http://benchmark.graylab.jhu.edu/revision?id=4574&branch=
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Merge pull request #1543 from RosettaCommons/roccomoretti/fix_pyrosetta_copyright
Fix broken PyRosetta from copyright fixes
In updating the copyright headers, I accidentally messed up the docstring on one of the PyRosetta files, leading to breakage of the PyRosetta unit tests (with a Python parse error).
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Merge pull request #1539 from RosettaCommons/rfalford12/single-TM-span-option
Automatic Topology for Single TM Alpha Helical Proteins
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Adding an option to AddMembraneMover to automatically determine the transmembrane spanning topology for a single TM helix (accessible via command line and RosettaScripts)
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Merge pull request #1542 from RosettaCommons/tlinsky/fix_ssene_ss
Fix SetSecStructEnergies Mover for case when input pose is empty
Initial testing showed unit test failures, but they disappeared after retesting, so this should be fine: http://benchmark.graylab.jhu.edu/revision?id=4560&branch=
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Merge pull request #1445 from RosettaCommons/jkleman/mp_updates_toolkit
Jkleman/mp updates toolkit
= made HelixFromSequence app into a Mover
= added PDB numbering support for spanfile input, new spanfile format will automatically be detected
= added PDB numbering support for MPMutateRelaxMover
= added integration tests for PDB file format in spanfile and MPMutateRelaxMover
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