Merge pull request #4202 from RosettaCommons/vmullig/add_symmetry_error_to_pruneburiedundats_taskop
Add an error if someone tries to use the PruneBuriedUnsats task operation with a symmetric pose.
This task operation currently does not support symmetry.
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4165 from RosettaCommons/rfalford12/mini-fix-color-by-hyd
Fixing a bug where the wrong hyd value is used in 'color-by-lipid-type' application
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4199 from RosettaCommons/JackMaguire/KillA2019IntTest
Adding a new integration test for KillA2019 before I try to merge #4187
Thanks Vikram for the review!
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4198 from RosettaCommons/vmullig/fix_helical_bundle_predict_output
Add proper file output to non-MPI builds of helical_bundle_predict application.
I forgot to write a proper file outputter for the helical_bundle_predict application in non-MPI mode. This should correct that, allowing Rosetta silent, PDB, CIF, or MMTF output.
@cdbahl @everyday847
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4195 from RosettaCommons/vmullig/shush_helical_bundle_predict
Prevent stochastic failures of the helical_bundle_predict integration test.
Making the helical_bundle_predict test deterministic. Currently, it fails because different processes do different jobs.
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4186 from RosettaCommons/JackMaguire/cleanup_FastRelax_apply
Branching off of our discussion from #4184
FastRelax::apply is really long and messy so I'm just combing through and offloading conditional branches to their own methods. It's still pretty long but hopefully this makes it more readable
Thanks to Vikram for the review!
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4185 from RosettaCommons/roccomoretti/fix_enzdes_OVL2
Fix metapatch variant naming issues.
The connect metapatches were confused about which variants they said they offered versus which ones they actually applied.
Make sure that metapatches say they provide variants which are consistent with the in-code usage of the variants. Also fix up the issue where custom variant types aren't being properly added for metapatches.
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4188 from RosettaCommons/roccomoretti/fix_mmtf_failures
Don't include versioning info in MMTF output for integration tests.
PR #4066 added revision logging information to MMTF output which, while good, means that any integration test which has MMTF output has persistent changes.
Suppress the inclusion of revision info if we're running under integration tests.
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4173 from RosettaCommons/roccomoretti/fix_patch_dangling_conn_icoor
Attempt to fix (some) issues with the dangling ICOOR connect. (Stopgap fix for issue #4153.) So
Add something to SET_POLYMER_CONNECT patch operation to re-do the dangling connections based on ideal xyz geometry and other atoms in the residue type. To work best, this means that the SET_POLYMER_CONNECT should come after SET_ICOOR records in the patch file. This doesn't fix everything, and those patches with issues should probably still be fixed to give a proper ICOOR record.
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4182 from RosettaCommons/roccomoretti/mmtf_integration_facilitate
Add MMTF->JSON dumping facility to integration tests.
If there's integration test changes to mmtf output, it's somewhat hard to debug. So - taking a cue from the SQLite tests - I'm adding a small utility script which can dump MMTF data into a JSON format.
This requires the Python version of the MMTF reader to be installed to properly function, though there's a fall-back if it isn't. (We just don't dump the plaintext version.)
notify author
notify list [rosetta-logs@googlegroups.com]
Merge pull request #4184 from RosettaCommons/JackMaguire/optE_fast_design
Adding an option to run optE with FastDesign. Also adding a relaxscript command "reset_reference", which would be required for optE
notify author
notify list [rosetta-logs@googlegroups.com]