Merge pull request #1732 from RosettaCommons/vmullig/vmullig/support_nmethyl_3
Incremental merge #2 of N-methyl support
This one fixes a number of bugs and adds support for randomly drawing mainchain torsions biased by the probability distribution from a custom RamaPrePro map.
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Merge pull request #1735 from RosettaCommons/JWLabonte/PyRosetta
PyRosetta: Restoring pose_from_pdb()
Its absence is wrecking a whole bunch of user's scripts and it is what is published in the Workshops. We can't just go changing the names of functions in PyRosetta so rapidly, so I am restoring the wrapper I added in version 3 that was commented out in version 4.
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Merge pull request #1729 from RosettaCommons/hssnzdh2/cycpep_changes
Enabling the use of some ncAAs in simple_cycpep_prediction.
This pull request is making small changes (literally adding 4 lines) to simple_cycpep_prediction app and genkic_perturber to use canonical aa rama tables for ncAAs for which a backbone_aa is specified in the params file. This will allow us to forward fold our designed peptides with some common ncAAs.
Done:
- add the option to SimpleCycpepPredictionApplication
- add the option to GeneralizedKICPerturber
- set for testing
@gbhardwaj @vmullig
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Merge pull request #1724 from RosettaCommons/rhiju/rb_recces
Rigid-body RECCES for K_d estimation
all tests change a little bit due to residue_types increasing; i have carefully looked at other changes, and they are in the tests that routinely change a tiny bit due to floating point instabilities.
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Merge pull request #1731 from RosettaCommons/roccomoretti/sanitizer_unicode_issue
Fix sanitizer unicode issue
Change the benchmark tests to be more robust to Unicode values in the various output files.
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Merge pull request #1727 from RosettaCommons/roccomoretti/score_XML_error_handling
Add error checking for scale_sc_dens_byres setting in RosettaScripts.
Catch user input errors and try to give better diagnostic messages.
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Merge pull request #1728 from RosettaCommons/vmullig/copy_rotamer
Add a mover for copying a rotamer from one position to another.
This adds a mover that copies the rotamer from one position in a pose to another. It matches the residuetype and the side-chain torsions.
@kweigithub
Tasks:
- Create mover using template scripts.
- Register it.
- Write parse_my_tag().
- Write apply().
- Unit test.
- Integration test.
- Documentation.
- Beauty.
For a future pull request:
- Option to copy all side-chain DoFs.
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Merge pull request #1725 from RosettaCommons/vmullig/solve_asymmetry
Fix asymmetry issues with simple_cycpep_predict
Custom flat Ramachandran maps used for sampling are not symmetric. Fixing this.
Tasks:
- Add pilot app for symmetrizing a Ramachandran map.
- Update symmetric flat maps in database.
- Test on Jojo with large-scale sampling. (Confirmed! This fixes the asymmetry problem.)
- Beauty.
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Merge pull request #1713 from RosettaCommons/revert-1712-vmullig/revert_cart_breakages
Revert "Reverting pull request 1699 due to breakages of simple_cycpep_predict tests." All issues have been fixed, merging the features back in.
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Merge pull request #1722 from RosettaCommons/vmullig/cycpep_analysis
Adding a pilot app to do some simple analysis on the bin distribution from peptide backbone enumeration. No integration test changes expected.
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Merge pull request #1721 from RosettaCommons/roccomoretti/using_mac_fix
Fix header_using_check integration test
grep on Mac apparently formats its output slightly differently than grep on Linux, resulting in issues with the way I set up the header_using_check integration test.
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