Opened 7 years ago
Closed 7 years ago
#1735 closed defect (fixed)
AddH fails after residue deletion
| Reported by: | Owned by: | Eric Pettersen | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Structure Editing | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted: Platform: Linux-3.10.0-957.5.1.el7.x86_64-x86_64-with-centos-7.6.1810-Core ChimeraX Version: 0.9 (2019-02-19) Description AddH fails after deleting a residue within a chain. If I look at `chain.residues` for the offending chain, `None` is inserted in place of the deleted residue. Log: > select /D:6 14 atoms, 14 bonds, 1 model selected > delete sel > addh hbond true Summary of feedback from adding hydrogens to 6g2j_h.pdb #1.3 --- notes | No usable SEQRES records for 6g2j_h.pdb (#1.3) chain A; guessing termini instead No usable SEQRES records for 6g2j_h.pdb (#1.3) chain B; guessing termini instead No usable SEQRES records for 6g2j_h.pdb (#1.3) chain C; guessing termini instead Traceback (most recent call last): File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/cmd_line/tool.py", line 252, in execute cmd.run(cmd_text) File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/core/commands/cli.py", line 2617, in run result = ci.function(session, **kw_args) File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/atomic/addh/cmd.py", line 58, in cmd_addh add_h_func(session, structures, in_isolation=in_isolation, **prot_schemes) File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/atomic/addh/cmd.py", line 163, in hbond_add_hydrogens _prep_add(session, structures, unknowns_info, **prot_schemes) File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/atomic/addh/cmd.py", line 407, in _prep_add real_N, real_C, fake_N, fake_C = determine_termini(session, structures) File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/atomic/addh/util.py", line 47, in determine_termini rn, rc, fn, fc = guess_termini(chain) File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/atomic/addh/util.py", line 132, in guess_termini if res.number + 1 < next_res.number: AttributeError: 'NoneType' object has no attribute 'number' AttributeError: 'NoneType' object has no attribute 'number' File "/opt/UCSF/ChimeraX-daily/lib/python3.7/site- packages/chimerax/atomic/addh/util.py", line 132, in guess_termini if res.number + 1 < next_res.number: See log for complete Python traceback. OpenGL version: 3.3.0 NVIDIA 415.27 OpenGL renderer: TITAN Xp/PCIe/SSE2 OpenGL vendor: NVIDIA Corporation
Change History (2)
comment:1 by , 7 years ago
| Component: | Unassigned → Structure Editing |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → accepted |
| Summary: | ChimeraX bug report submission → AddH fails after residue deletion |
comment:2 by , 7 years ago
| Resolution: | → fixed |
|---|---|
| Status: | accepted → closed |
Note:
See TracTickets
for help on using tickets.
Problem only occurs if SEQRES records (or mmCIF equivalent) are missing. Fixed.