Merge pull request #321 from RosettaCommons/centroid_rotamer
Update Centroid Rotamer Model
all unittest passed
integration test change expected (new score term info only):
abinitio fold_cst_new hybridization metalloprotein_abrelax mr_protocols
1. Add "sin" correction for dunbrack lib (internal coordinates to cartesian coordinates)
2. Optimize score weights (pair, env, ss) using Mike's 80 decoysets
discrimination score (lower the better):
-- score12: -0.11
-- centroid: 0.0
-- cenrot: -0.09
3. Identify rotamers using density based clustering method, optimize score weights (vdw, dun) using Dunbrack's 379 set
rotamer recovery rate (within 40 degree)
-- bfactor< 30: 84.46%
-- bfactor< 30 and nbr > 16: 86.94%
4. Optimize reference energy using HQi54 set with optE
sequence recovery rate: 25.5%