Hi, I am doing the design of a batch of decoys.
I want to block the designs of residues 1-9 and residues 80-91 for all the pdbs.
However, some of the pdbs do not have certain residue numbers (e.g. pdb1 has missing residue number 1, pdb2 has missing residue number 82).
May I know how to specify residue numbers so I can still use a single resfile for the whole batch of pdbs?
Since the pdbs were renumbered by a specific numbering scheme (where the numbering of some loops were standardized), I want to avoid additional renumbering of the pdbs.
Any good idea how to do this?
Another option, is it possible to by-pass any error due to the missing residues not found in pdbs?
Thanks a lot!
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This is not a use case resfiles were designed for - I'm not aware of a clean way to do this. It's an interesting problem.
If you know C++ you can open the code up and put in an exception catch that just ignores resfile lines that refer to nonexistent residues? I can point you to approximately where it would go.
smlewis, thank you for the suggestion!
Sadly, I know nothing on C++..
I have already done it in the hard way: generated individual resfiles for all pdbs.
It will be nice if the next releases of rosetta include features of omitting errors from resfile, just a suggestion.
Thanks!