Recent testing on ROSIE has uncovered a discrepancy in the results produced by ERRASER's release versus debug modes. These commits resolve this discrepancy and attempt to prevent similar issues in the future.
Notes:
In release mode, some ERRASER steps silently fail to recognize existing output pdbs due to changes in the pose tag formating conventions somewhere in Rosetta/main (i.e. Rosetta pdb extracted as S_0.pdb, but code looks for S_000000.pdb). In debug mode, the pdbs are clustered before extraction, and as a result, their tags are formatted correctly and the corresponding extracted pdbs are properly identified. These commits resolve this issue, but it will be important to add logic/tests that will catch these silent errors in the future!
Tasks:
[x] track down discrepancy in results between ERRASER's release and debug modes
[x] update erraser_util.extract_pdbs to rename pdbs using the original 6-zero tag convention
[x] update how the rebuilt_pdb_final is identified in erraser_wrapper.py
[x] change default num_pose_kept_cluster to 10 in release mode; its slower, but should produce better results
@sergey Thanks for helping with the tests on the ROSIE ERRASER server!
@rhiju Once this is merged, i will contact the phenix people and make sure all users are notified.
Recent testing on ROSIE has uncovered a discrepancy in the results produced by ERRASER's release versus debug modes. These commits resolve this discrepancy and attempt to prevent similar issues in the future.
Notes: In release mode, some ERRASER steps silently fail to recognize existing output pdbs due to changes in the pose tag formating conventions somewhere in Rosetta/main (i.e. Rosetta pdb extracted as S_0.pdb, but code looks for S_000000.pdb). In debug mode, the pdbs are clustered before extraction, and as a result, their tags are formatted correctly and the corresponding extracted pdbs are properly identified. These commits resolve this issue, but it will be important to add logic/tests that will catch these silent errors in the future!
Tasks:
@sergey Thanks for helping with the tests on the ROSIE ERRASER server!
@rhiju Once this is merged, i will contact the phenix people and make sure all users are notified.