FYI,
I’ve attached a script I’ve written for pre-processing the rotamer energies and writing out to specific file formats. I am working on discrete optimization of side-chain configuration, which happens outside of Rosetta and requires building the backbone-dependent rotamer library and precalculating all single and pairwise rotamer energies.
In particular I’m using the SPRINT package ( http://www.protonet.cs.huji.ac.il/sprint/ ) which stores energies in a format accepted by the FastInf inference package ( http://compbio.cs.huji.ac.il/FastInf/fastInf/FastInf_Homepage.html ); rotamer positions are also written out. The attached script may be a useful template for others to modify as necessary, e.g. for writing to other formats or constructing specialized objects for processing outside of Rosetta.
The attached script should be renamed with a .py extension.
Jason
.
