I am running FlexPepDock-Refine, and getting the following error:
ERROR: this_pose.total_residue() == residue_packstat_.size()
ERROR:: Exit from: src/protocols/toolbox/pose_metric_calculators/PackstatCalculator.cc line: 164
I think it may have to do with non-Rosetta numbering in the input pdbs…
Can someone explain what variables this error is pointing too?
Edit: I renumbered my PDBs and it is working correctly now. But if anyone wants to explain the code a bit I would still be interested.
Basically, the error you’re encountering is a sanity check to make sure that the number of residues for which the packing metrics are being calculated are the same as the number of residues in the pose. That you’re getting an error means that they’re not.
If I had to guess, I’d say that you either have two residues with the same PDB numbering (chain and index), or that it’s an insertion code issue. (You have two residues next to each other which only differ in insertion code.) It doesn’t look like the packing metric code is insertion code aware.