Streamlining the RosettaScripts Interface: Integrated Logic Selection and LogicSelector
~ contributed by Dr. Jared Adolf-Bryfogle and Frances Chu Integrated Logic Selection By Dr. Jared Adolf-Bryfogle, Principal Scientist, Protein Design Lab, Institute for Protein Innovation RosettaScripts has progressed to become one of the main interfaces to the Rosetta Software Suite. Within RosettaScripts, there are a number of different sections that enable customized protocols. Two of the newest components are ResidueSelectors and SimpleMetrics . ResidueSelectors allow one to select a group of residues based on some criteria, while SimpleMetrics allow one to output a variety of metrics for each molecule under consideration, with many of them being per-residue metrics. I introduced SimpleMetrics to make benchmarking and analysis tasks easier. For simple tasks, a single ResidueSelector is usually sufficient, but for more real-world applications, one usually would need to define large logic strings to get at the residues of interest. This would be accomplished by individual s