Fixing a bug in the PDB chain stripping that I introduced in recent changes. The bug is that, given an NMR structure, I was keeping all of the models. There are NMR structures in the dataset e.g. 1CEY so I was passing structures with too many residues to Rosetta and the preminimization was both taking longer than before and also failing. This bug fix halves the amount of time to set up preminimization on a 32-core machine. The bug was indicated in the stdout of the Kellogg dataset as one occurrence (for 1CEY) of "Rosetta return code: -9".
Fixing a bug in the PDB chain stripping that I introduced in recent changes.
The bug is that, given an NMR structure, I was keeping all of the models. There are NMR structures in the dataset e.g. 1CEY so I was passing structures with too many residues to Rosetta and the preminimization was both taking longer than before and also failing. This bug fix halves the amount of time to set up preminimization on a 32-core machine.
The bug was indicated in the stdout of the Kellogg dataset as one occurrence (for 1CEY) of "Rosetta return code: -9".

Kortemme-Lab/ddg,Kortemme-Lab/ddg