Merge pull request #176 from RosettaCommons/vmullig/betahelix
Vmullig/betahelix
This merge adds support for non-ideal mainchain bond angles and bond lengths to the MakeBundle mover. Small deviations from ideal mainchain bond angles/lengths permit more perfect long helices of helices. The mover is now fully documented on the Gollum wiki.
In addition, this merge does the following:
- Changes "delta_omega1_all" option to "delta_omega1" in the RosettaScripts syntax for the MakeBundle mover.
- Adds an integration test for MakeBundle with nonideal bond angles/lengths.
- Updates the C-terminus patch for beta-3-amino acids.
Expected integration test changes:
- helical_bundle test should change (though output should not) since "delta_omega1_all" is now "delta_omega1".
- new helical_bundle_nonideal integration test (since it's new).
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Merge pull request #83 from RosettaCommons/sheffler/place_motifs
Adds beta version of residue pair motif search and scoring mechanism. Not yet recommended for general use, but some protocols people want to have in master to rely on it, so I guess it's going in. Please feel free to contact willsheffler@gmail.com if you are interested in using this code.
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Merge pull request #172 from RosettaCommons/grocklin/gabe_devel
added new options to remodel for building disulfides based on score rather than match_rt
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Merge pull request #170 from RosettaCommons/daslab
All changes related to constraint_set use, mainly to get them working for stepwise applications.
All changes are 'cosmetic', as noted in comments to pull request, with removal of warning
"core.scoring.ConstraintSet: ERROR: HUH?!? weird stuff is going on. ConstraintSet is hearing disconnection voices that it shouldn't"
Also changed back option constraints::exit_on_bad_read to true rather than false -- this would have caught several of my jobs that were silently reading through constraints in the wrong format.
In cases where a pose is deleted or copied, and the constraint set then is checked -- there's actually a flag conformation_pt_.expired() that says the constraint set is out of date -- now check that before printing warning.
See notes on pull request for changes to a few tests that do not run or appear unusually sensitive to small changes.
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Merge pull request #171 from RosettaCommons/roccomoretti/runtime_assert
Fixes for runtime_assert w/r/t pointers
Our runtime_assert macro was having problems with asserting on OPs with C++11. This looks
to be due to an implicit conversion of the OP to a bool. While explicit conversions to bools work,
implicit conversions give an error under C++11 and certain compilers.
The implicit conversion wasn't really needed. I re-wrote the macros to skip an unneeded intermediary function call, and also the implicit conversion. Coincidentally, this also avoids a double evaluation of the parameter to the macro, which means that Rosetta should crash just a little bit faster.
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Pull of updated master after merge of pull request 166 into old master.
Pull request 166 just corrected a couple of lines that were causing our compiler at KU to
issue a warning (see the pull request for details).
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Updating Xcode project template to support C++11 and to include the
preprocessor directives we have defined for Rosetta. Additionally, this
revision updates the flags that are used when building with Xcode to
more closely match the flags used when building with SCons. This means
that you will see the same set of warnings when using SCons or Xcode. No
more '999+ Warnings!
To use the new template, go to Rosetta/main/source/Xcode and delete
Rosetta.xcodeproj/project.pbxproj. Then run the project generation
script (python make_project.py all) and you will be set!
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Merge pull request #148 from RosettaCommons/justinrporter/env_release
Incorporating numerous bug fixes and additonal unit testing to the Environment farmework. No unit test changes expected, no integration test changes expected.
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Merge pull request #169 from RosettaCommons/weitzner/mac-default-build
Weitzner/mac default build
All Mac+Clang builds use C++11 by explicitly adding the preprocessor directives instead of adding extras=cxx11. This should simplify using other extras, e.g. mpi.
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Merge pull request #159 from RosettaCommons/daslab
Daslab -- score function updates
All test changes are cosmetic (due to changes in EnergyMethodOptions output or ScoreType order) except:
cs_rosetta_rna
fix to intra_RNA terms
ddG_ensemble, ddG_of_mutation, enzdes
ligand_*, sdf_reader, UBQ_E2_thioester
floating point deviations (note that ligand integration tests that use the PDB 7cpa change the last digit of some hydrogen)
rosetta_scripts_hbond_options -- is this being maintained? test was broken previously
all swa_rna tests
The changes here are due to an update of rna_bulge to be computed over non-instantiated residues, and turning off of 2'-OH virtualization.
vip
@bborgo, @havranek
there was a mistake in how ref weights was being set by ScoreFunction before -- now fixed, but this changes the integration test...
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