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Revisions №59639

branch: master 「№59639」
Commited by: Sharon Guffy
GitHub commit link: 「e3b8243174ba6e68」 「№2433」
Difference from previous tested commit:  code diff
Commit date: 2017-08-16 09:59:32

Merge pull request #2433 from RosettaCommons/guffysl/fix_metal_constraint_generator Guffysl/fix metal constraint generator This branch adds modifications to SetupMetalsMover and MetalContactsConstraintGenerator. MetalContactsConstraintGenerator now has the option to, when multiple ideal angles/dihedrals are specified, constrain to the one value closest to the current value of that measurement instead of creating an AmbiguousConstraint to all provided values. SetupMetalsMover now allows users to specify a residue selector restricting the contacts to be set up and provides a command-line flag to skip adding constraints entirely instead of doing so by setting all the corresponding weight options to zero.

Rocco Moretti 2 years
It looks like there's an uninitialized variable (bool) in the LigandMetalContactSelector: http://benchmark.graylab.jhu.edu/test/293587