Merging vmullig/metals into master. This fixes some bugs in automatic metal setup and in handling noncanonical amino acids templated on canonicals.
--All canonical l-amino acids are now metalbinding, since the backbone carbonyl coordinates metals in some structures.
--Some bugs in src/core/util/metalloproteins_util.cc have been fixed.
--An assertion failure in debug mode in metalloproteins_util.cc has been fixed.
--An assertion failure in debug mode with templated noncanonicals has been fixed.
--BPY.params has been tweaked to avoid a (benign) assert failure.
Unit test status: All Pass
Integration test status: 1 changed test:
The carbohydrates integration test shows cosmetic changes (since it outputs loaded residue type properties, including whether the types are metalbinding or not).
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/ALA.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/ARG.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/ASN.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/ASP.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/CYD.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/CYS.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/CYV.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/CYZ.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/GLN.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/GLU.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/GLY.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/HIS.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/HIS_D.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/ILE.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/LEU.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/LYS.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/MET.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/PHE.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/PRO.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/SER.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/THR.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/TRP.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/TYR.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/l-caa/VAL.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/metal_binding_ncaa/BPY.params
modified: database/chemical/residue_type_sets/fa_standard/residue_types/metal_ions/CA.params
modified: source/src/apps/pilot/vmullig/test_metalloproteins.cc
modified: source/src/core/import_pose/import_pose.cc
modified: source/src/core/pack/dunbrack/RotamericSingleResidueDunbrackLibrary.tmpl.hh
modified: source/src/core/util/metalloproteins_util.cc