RosettaCommons / RosettaCommons/rosetta

ERROR Report: Assertion `res2.is_bonded(res1)` failed causing crash

Open
#498 1 comment 0 reactions 0 assignees View on GitHub

Nobody has claimed this yet.

Dominant language
C++
Stars
470
Forks
169
Avg merge
16d 23h
Merged PRs (30d)
2

Description

Hi,I ran RFdiffusion and ProteinMPNN according to the parameters in Article "Accurate de novo design of high-affinity protein-binding macrocycles using deep learning", and all these results worked well. However, when executing a protein relaxation (FastRelax) and cyclization (PeptideCyclizeMover) workflow using PyRosetta with RosettaScripts, an assertion error Assertion res2.is_bonded(res1) failed occurs, leading to program crash. The error happens during the energy calculation phase and may be related to abnormal residue connection relationships. I don't know if this is a normal phenomenon.The error report is as follows:

core.conformation.Residue: [ WARNING ] While updating residue 16's connections to residue 17, a connection to residue 1 was overwritten!
core.chemical.AtomICoor: [ WARNING ] IcoorAtomID::atom_id(): Cannot get atom_id for POLYMER_LOWER of residue LEU 18. Returning BOGUS ID instead.
core.conformation.Residue: [ WARNING ] missing an atom: 18 H that depends on a nonexistent polymer connection!
core.conformation.Residue: [ WARNING ] --> generating it using idealized coordinates.
ERROR: Assertion res2.is_bonded(res1) failed.
ERROR:: Exit from: /home/wzs/wzs/rosetta/source/src/core/scoring/etable/count_pair/CountPairFactory.cc line: 220

Contributor guide

Open the contributing guide

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by reproducing the PyRosetta/RosettaScripts workflow using FastRelax and PeptideCyclizeMover, then inspect the residue-connection warnings for residues 16–18 and CountPairFactory.cc line 220. Done means the assertion is explained and the workflow no longer crashes, with reproducible input details or a confirmed cause.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp, python
Domain
bioinformatics
Issue type
Bug
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
20/100

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.