Merge pull request #2162 from RosettaCommons/bfrenz/RosettaES_buildfix
Changed function calls to .residue_cop instead of .residue_op that changed between my previous PR and merge.
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Merge pull request #106 from RosettaCommons/arubenstein/mean_field_alg
Implementation of mean-field algorithm to predict rotamer or amino acid probability. Can be used to determine preorganization of residues or predict specificity profile for protein-protein or protein-peptide interactions.
All tests pass except ligand_database_io (known to be unstable) and the new tests that I added.
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Merge pull request #2157 from RosettaCommons/JWLabonte/XRW/LINK_records
PDB IO: Stop loading LINK records that cross crystal cells
LINK (and SSBOND) records include two codes that allow one to describe a link between atoms in two crystal cells using symmetry operations. To the best of my knowledge, there is no way we can handle this in Rosetta, and I believe it is simply safe to not load in such LINK records.
Please see the pull request for a full description.
All tests pass, (except for the ligand_database_io test, which is unstable.)
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Merge pull request #2161 from RosettaCommons/roccomoretti/grid_integration_fixes
ScoringGrid Integration Test fixes
Some of the integration tests using ScoringGrids had settings which were very sub-optimal. Change these such that they are not so unreasonable. (Though not necessarily "ideal".)
Changes to ligand_dock_grid and hts_io integration tests expected.
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Merge pull request #2129 from RosettaCommons/aleaverfay/fix_rtmin_after_setup_for_scoring_for_res_change
Adding the residue's datacache to setup_for_minimizing_for_residue
I introduced a bug into rtmin after merging in the offort_w_lkball branch (PR 1972) that @fdimaio found. This PR fixes this bug
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Merge pull request #2140 from RosettaCommons/rhiju/rna_motifs
RNA motif annotation/scoring
All tests preserved except expected ones.
@everyday847 note change to `rna_noncanonical_hairpin` test due to use of `na_analogue()` in `get_base_coordinate_system` in FARFAR base pair and stack scoring.
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