Fixed the logic for reading in database files.
The previous logic used the default database directory
name which may cause a runtime error if a user defined
database name was provided.
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Chainbreak Scoring: Enabled chainbreak scoring for carbohydrates
NEWS:
* Added cutpoint variants for sugars
* Refactored ChainbreakEnergy
- Made work with cutpoint variants that do not require 3 overlapping points
- Removed duplicated code
- Added lots of explannatory comments
* Refactored add_cutpoint_variants() and add_single_cutpoint_variants()
- Removed duplicated code
- Enabled to work with sugars
----------------------------------------
Unit test status: Pass
Integration test status: 25
rings:
change in number of ResidueTypes reported
inverse_rotamer_remodel, loop_creation, antibody_graft, SnugDock,
hybridization, mr_protocols, antibody_legacy, antibody_H3_legacy,
remodel_disulfides, remodel:
cosmetic output changes
swa_rna_gaga_23_append_and_kic_close,
swa_rna_gaga_22_prepend_and_kic_close,
swa_rna_gaga_10_append_and_ccd_close,
swa_rna_gaga_18_rebuild_bulge:
strange output of "10 BulgeApplier" in new (huh?)
10 other loop-related tests:
trajectory changes (I don't THINK I broke anything here, as the unit
tests for ChainbreakEnergy and all loop and closure unit tests passed,
and I had another set of eyes double check my work; however, if you
are concerned, please e-mail me. I did slightly change the logic of
ChainbreakEnergy, but only in a way that should make a difference in
results in a specific case I do not believe can ever happen with any
ResidueTypes currently in Rosetta -- or ever likely in Rosetta. I am
of course willing to revert if needed.)
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Compile fix for gcc 4.6.3 with warnings-as-errors; there is a pseudo-uninitizalized variable in a pilot app that makes that compiler grumpy, and was holding up the release script. Also added copyright header and vi-emacs settings header to that file. No test changes expected, as pilot app has no integration test.
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I accidentally removed the boost_1_55_0 directory when pushing fixes
for the windows build. So sorry for that. I'm adding it back as a quick
fix since I don't know how to properly revert a commit on the master and
I want to make sure things are back to normal as soon as possible for everyone.
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add options to have PyMolObserver only update on energy on conformation changes.
Options:
-update_pymol_on_energy_changes_only
-update_pymol_on_conformation_changes_only
These should be passed along with usual show_simulation_in_pymol option.
Note that by updating on energy changes only, pose length changes will not occasionally cause a segfault which sometimes happens when the observer kicks in and shouldn
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Fix a warning I was getting in antibody/metrics.hh due to an uninizialized templated struct. Fixed by making a default constructor that
initializes templated members to 0, this should be fine as it seems usage of this struct is templating to primitives (eg. core::Real)
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Fixing gcc build which gives an error from the double-->float conversion in
the center of an array initializer list in Frank's cryst_design.cc application.
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[minor update of SandwichFeatures]
- added a new column 'average distance between (two) sheets via
central residues in edge strands' (prints
until 1 floating point like 6.4)
- added a new column 'minimum distance between (two) sheets via
central residues in edge strands' (prints
until 1 floating point like 6.4)
- debugged for a case when strands are < 3 for topology identification
like in '1A21'
- default of exclude_sandwich_that_has_near_backbone_atoms_between_sheets_ = 'false'
- default of exclude_sandwich_that_is_linked_w_same_direction_strand_ = 'false'
[integration tests comment]
- should not change other than features and features_database_schema (if any)
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