Opened 2 years ago
Last modified 2 years ago
#9615 assigned defect
ISOLDE: sim_manager is None
| Reported by: | Owned by: | Tristan Croll | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Third Party | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: Linux-5.15.0-78-generic-x86_64-with-glibc2.35
ChimeraX Version: 1.6.1 (2023-05-09 17:57:07 UTC)
Description
(Describe the actions that caused this problem to occur here)
Log:
UCSF ChimeraX version: 1.6.1 (2023-05-09)
© 2016-2023 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open "/u/au591166/Desktop/dDAT + 248/6 phenix refinement/sharpened_map.ccp4"
Opened sharpened_map.ccp4 as #1, grid size 256,256,256, pixel 0.89, shown at
level 2.44, step 1, values float32
> open "/u/au591166/Desktop/dDAT + 248/6 phenix
> refinement/RealSpaceRefine_43/RSR36_Isolde_real_space_refined_043.pdb"
Chain information for RSR36_Isolde_real_space_refined_043.pdb #2
---
Chain | Description
A | No description available
H | No description available
L | No description available
> close #2
> open "/u/au591166/Desktop/dDAT + 248/6 phenix
> refinement/RealSpaceRefine_40/RSR36_Isolde_real_space_refined_040.pdb"
Chain information for RSR36_Isolde_real_space_refined_040.pdb #2
---
Chain | Description
A | No description available
H | No description available
L | No description available
> volume #1 level 5.073
> isolde start
> set selectionWidth 4
> isolde set simFidelityMode Highest/Slowest
ISOLDE: setting sim fidelity mode to Highest/Slowest
nonbonded_cutoff_distance = 1.700000
use_gbsa = True
gbsa_cutoff = 2.000000
ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
chains...
ISOLDE: Corrected atom nomenclature of 35 residues in model #2 to IUPAC-IUB
standards.
Chain information for RSR36_Isolde_real_space_refined_040.pdb
---
Chain | Description
2.2/A | No description available
2.2/H | No description available
2.2/L | No description available
> clipper associate #1 toModel #2
Opened sharpened_map.ccp4 as #2.1.1.1, grid size 256,256,256, pixel 0.89,
shown at step 1, values float32
Loading residue template for TFA from internal database
> isolde parameterise sel override false
Running ANTECHAMBER command: /usr/lib/ucsf-
chimerax/bin/amber20/bin/antechamber -ek qm_theory='AM1', -i
/tmp/tmpc7v8k8x8/ante.in.mol2 -fi mol2 -o /tmp/tmpc7v8k8x8/ante.out.mol2 -fo
mol2 -c bcc -nc 1 -j 5 -s 2 -dr n
(248) ``
(248) `Welcome to antechamber 20.0: molecular input file processor.`
(248) ``
(248) `Info: Finished reading file (/tmp/tmpc7v8k8x8/ante.in.mol2); atoms read
(48), bonds read (50).`
(248) `Info: Determining atomic numbers from atomic symbols which are case
sensitive.`
(248) `Running: /usr/lib/ucsf-chimerax/bin/amber20/bin/bondtype -j part -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac`
(248) ``
(248) ``
(248) `Running: /usr/lib/ucsf-chimerax/bin/amber20/bin/atomtype -i
ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff`
(248) `Info: Total number of electrons: 178; net charge: 1`
(248) ``
(248) `Running: /usr/lib/ucsf-chimerax/bin/amber20/bin/sqm -O -i sqm.in -o
sqm.out`
(248) ``
(248) `Running: /usr/lib/ucsf-chimerax/bin/amber20/bin/am1bcc -i
ANTECHAMBER_AM1BCC_PRE.AC -o ANTECHAMBER_AM1BCC.AC -f ac -p /usr/lib/ucsf-
chimerax/bin/amber20/dat/antechamber/BCCPARM.DAT -s 2 -j 1`
(248) ``
(248) `Running: /usr/lib/ucsf-chimerax/bin/amber20/bin/atomtype -f ac -p bcc
-o ANTECHAMBER_AM1BCC.AC -i ANTECHAMBER_AM1BCC_PRE.AC`
(248) ``
Charges for residue 248 determined
OpenMM ffXML file 248 written to the current working directory.
New template added to forcefield as USER_248. This ligand should now work in
all remaining simulations for this session. To use in future sessions, load
the ffXML file with ISOLDE's Load Residue MD Definition(s) button.
> ui mousemode right select
Drag select of 728 atoms, 763 residues, 727 bonds
> clipper isolate /A,L,H maskRadius 4.0 focus false
> isolde sim start /A,L,H
ISOLDE: started sim
> ui tool show "Ramachandran Plot"
> isolde pepflip /A:76
> view #2.2/A:549
> isolde pepflip /A:76
> isolde pepflip /A:75
[Repeated 1 time(s)]
> isolde sim pause
> set selectionWidth 4
No simulation is currently running!
> isolde set simFidelityMode Highest/Slowest
ISOLDE: setting sim fidelity mode to Highest/Slowest
nonbonded_cutoff_distance = 1.700000
use_gbsa = True
gbsa_cutoff = 2.000000
Traceback (most recent call last):
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 638, in <lambda>
gw.mousePressEvent = lambda e, s=self: s._dispatch_mouse_event(e,
"mouse_down")
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 538, in
_dispatch_mouse_event
f(MouseEvent(event, modifiers=modifiers))
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 124, in mouse_down
pa = self._pick_atoms(pick)
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 154, in _pick_atoms
if self.atoms.index(a) != -1:
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
AttributeError: 'NoneType' object has no attribute 'sim_construct'
AttributeError: 'NoneType' object has no attribute 'sim_construct'
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
See log for complete Python traceback.
Traceback (most recent call last):
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 638, in <lambda>
gw.mousePressEvent = lambda e, s=self: s._dispatch_mouse_event(e,
"mouse_down")
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 538, in
_dispatch_mouse_event
f(MouseEvent(event, modifiers=modifiers))
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 124, in mouse_down
pa = self._pick_atoms(pick)
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 154, in _pick_atoms
if self.atoms.index(a) != -1:
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
AttributeError: 'NoneType' object has no attribute 'sim_construct'
AttributeError: 'NoneType' object has no attribute 'sim_construct'
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
See log for complete Python traceback.
Traceback (most recent call last):
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 638, in <lambda>
gw.mousePressEvent = lambda e, s=self: s._dispatch_mouse_event(e,
"mouse_down")
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 538, in
_dispatch_mouse_event
f(MouseEvent(event, modifiers=modifiers))
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 124, in mouse_down
pa = self._pick_atoms(pick)
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 154, in _pick_atoms
if self.atoms.index(a) != -1:
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
AttributeError: 'NoneType' object has no attribute 'sim_construct'
AttributeError: 'NoneType' object has no attribute 'sim_construct'
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
See log for complete Python traceback.
Traceback (most recent call last):
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 638, in <lambda>
gw.mousePressEvent = lambda e, s=self: s._dispatch_mouse_event(e,
"mouse_down")
File "/usr/lib/ucsf-chimerax/lib/python3.9/site-
packages/chimerax/mouse_modes/mousemodes.py", line 538, in
_dispatch_mouse_event
f(MouseEvent(event, modifiers=modifiers))
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 124, in mouse_down
pa = self._pick_atoms(pick)
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 154, in _pick_atoms
if self.atoms.index(a) != -1:
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
AttributeError: 'NoneType' object has no attribute 'sim_construct'
AttributeError: 'NoneType' object has no attribute 'sim_construct'
File "/u/au591166/.local/share/ChimeraX/1.6/site-
packages/chimerax/isolde/tugging.py", line 55, in atoms
return self.session.isolde.sim_manager.sim_construct.mobile_atoms
See log for complete Python traceback.
OpenGL version: 3.3.0 NVIDIA 530.30.02
OpenGL renderer: NVIDIA GeForce RTX 3080 Ti/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Python: 3.9.11
Locale: en_US.UTF-8
Qt version: PyQt6 6.4.2, Qt 6.4.2
Qt runtime version: 6.4.3
Qt platform: xcb
XDG_SESSION_TYPE=x11
DESKTOP_SESSION=xubuntu
XDG_SESSION_DESKTOP=xubuntu
XDG_CURRENT_DESKTOP=XFCE
DISPLAY=:1.0
Manufacturer: LENOVO
Model: 30E000GMMT
OS: Ubuntu 22.04 Jammy Jellyfish
Architecture: 64bit ELF
Virtual Machine: none
CPU: 24 AMD Ryzen Threadripper PRO 5945WX 12-Cores
Cache Size: 512 KB
Memory:
total used free shared buff/cache available
Mem: 62Gi 5.2Gi 47Gi 44Mi 10Gi 56Gi
Swap: 975Mi 1.0Mi 974Mi
Graphics:
61:00.0 VGA compatible controller [0300]: NVIDIA Corporation GA102 [GeForce RTX 3080 Ti] [10de:2208] (rev a1)
Subsystem: ASUSTeK Computer Inc. GA102 [GeForce RTX 3080 Ti] [1043:884c]
Kernel driver in use: nvidia
Installed Packages:
alabaster: 0.7.13
appdirs: 1.4.4
asttokens: 2.2.1
Babel: 2.12.1
backcall: 0.2.0
beautifulsoup4: 4.11.2
blockdiag: 3.0.0
build: 0.10.0
certifi: 2023.5.7
cftime: 1.6.2
charset-normalizer: 3.1.0
ChimeraX-AddCharge: 1.5.9.1
ChimeraX-AddH: 2.2.5
ChimeraX-AlignmentAlgorithms: 2.0.1
ChimeraX-AlignmentHdrs: 3.3.1
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 2.9.3
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.0.3
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.43.10
ChimeraX-AtomicLibrary: 10.0.6
ChimeraX-AtomSearch: 2.0.1
ChimeraX-AxesPlanes: 2.3.2
ChimeraX-BasicActions: 1.1.2
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 2.1.2
ChimeraX-BondRot: 2.0.1
ChimeraX-BugReporter: 1.0.1
ChimeraX-BuildStructure: 2.8
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.2.2
ChimeraX-ButtonPanel: 1.0.1
ChimeraX-CageBuilder: 1.0.1
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.3.2
ChimeraX-ChangeChains: 1.0.2
ChimeraX-CheckWaters: 1.3.1
ChimeraX-ChemGroup: 2.0.1
ChimeraX-Clashes: 2.2.4
ChimeraX-Clipper: 0.21.0
ChimeraX-ColorActions: 1.0.3
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5.3
ChimeraX-CommandLine: 1.2.5
ChimeraX-ConnectStructure: 2.0.1
ChimeraX-Contacts: 1.0.1
ChimeraX-Core: 1.6.1
ChimeraX-CoreFormats: 1.1
ChimeraX-coulombic: 1.4.2
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0.1
ChimeraX-DataFormats: 1.2.3
ChimeraX-Dicom: 1.2
ChimeraX-DistMonitor: 1.4
ChimeraX-DockPrep: 1.1.1
ChimeraX-Dssp: 2.0
ChimeraX-EMDB-SFF: 1.0
ChimeraX-ESMFold: 1.0
ChimeraX-FileHistory: 1.0.1
ChimeraX-FunctionKey: 1.0.1
ChimeraX-Geometry: 1.3
ChimeraX-gltf: 1.0
ChimeraX-Graphics: 1.1.1
ChimeraX-Hbonds: 2.4
ChimeraX-Help: 1.2.1
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.1
ChimeraX-ISOLDE: 1.6.0
ChimeraX-ItemsInspection: 1.0.1
ChimeraX-Label: 1.1.7
ChimeraX-LinuxSupport: 1.0.1
ChimeraX-ListInfo: 1.1.1
ChimeraX-Log: 1.1.5
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.8.2
ChimeraX-Map: 1.1.4
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0.1
ChimeraX-MapFilter: 2.0.1
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1.1
ChimeraX-Markers: 1.0.1
ChimeraX-Mask: 1.0.2
ChimeraX-MatchMaker: 2.0.12
ChimeraX-MDcrds: 2.6
ChimeraX-MedicalToolbar: 1.0.2
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.12
ChimeraX-MMTF: 2.2
ChimeraX-Modeller: 1.5.9
ChimeraX-ModelPanel: 1.3.7
ChimeraX-ModelSeries: 1.0.1
ChimeraX-Mol2: 2.0
ChimeraX-Mole: 1.0
ChimeraX-Morph: 1.0.2
ChimeraX-MouseModes: 1.2
ChimeraX-Movie: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nifti: 1.0
ChimeraX-NRRD: 1.0
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.10.1
ChimeraX-PDB: 2.7.2
ChimeraX-PDBBio: 1.0
ChimeraX-PDBLibrary: 1.0.2
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0.1
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.1
ChimeraX-PubChem: 2.1
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.1
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.1
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.1
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 3.0
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5.1
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0.1
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0.1
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.8.3
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.1.1
ChimeraX-ShowSequences: 1.0.1
ChimeraX-SideView: 1.0.1
ChimeraX-Smiles: 2.1
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.10.3
ChimeraX-STL: 1.0.1
ChimeraX-Storm: 1.0
ChimeraX-StructMeasure: 1.1.2
ChimeraX-Struts: 1.0.1
ChimeraX-Surface: 1.0.1
ChimeraX-SwapAA: 2.0.1
ChimeraX-SwapRes: 2.2.1
ChimeraX-TapeMeasure: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.1.2
ChimeraX-ToolshedUtils: 1.2.1
ChimeraX-Topography: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.28.4
ChimeraX-uniprot: 2.2.2
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.2
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0.1
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0.2
ChimeraX-WebServices: 1.1.1
ChimeraX-Zone: 1.0.1
colorama: 0.4.6
comm: 0.1.3
contourpy: 1.0.7
cxservices: 1.2.2
cycler: 0.11.0
Cython: 0.29.33
debugpy: 1.6.7
decorator: 5.1.1
distro: 1.7.0
docutils: 0.19
executing: 1.2.0
filelock: 3.9.0
fonttools: 4.39.3
funcparserlib: 1.0.1
grako: 3.16.5
h5py: 3.8.0
html2text: 2020.1.16
idna: 3.4
ihm: 0.35
imagecodecs: 2022.9.26
imagesize: 1.4.1
importlib-metadata: 6.6.0
ipykernel: 6.21.1
ipython: 8.10.0
ipython-genutils: 0.2.0
ipywidgets: 8.0.6
jedi: 0.18.2
Jinja2: 3.1.2
jupyter-client: 8.0.2
jupyter-core: 5.3.0
jupyterlab-widgets: 3.0.7
kiwisolver: 1.4.4
line-profiler: 4.0.2
lxml: 4.9.2
lz4: 4.3.2
MarkupSafe: 2.1.2
matplotlib: 3.6.3
matplotlib-inline: 0.1.6
msgpack: 1.0.4
nest-asyncio: 1.5.6
netCDF4: 1.6.2
networkx: 2.8.8
nibabel: 5.0.1
nptyping: 2.5.0
numexpr: 2.8.4
numpy: 1.23.5
openvr: 1.23.701
packaging: 23.1
ParmEd: 3.4.3
parso: 0.8.3
pep517: 0.13.0
pexpect: 4.8.0
pickleshare: 0.7.5
Pillow: 9.3.0
pip: 23.0
pkginfo: 1.9.6
platformdirs: 3.5.0
prompt-toolkit: 3.0.38
psutil: 5.9.4
ptyprocess: 0.7.0
pure-eval: 0.2.2
pycollada: 0.7.2
pydicom: 2.3.0
Pygments: 2.14.0
pynrrd: 1.0.0
PyOpenGL: 3.1.5
PyOpenGL-accelerate: 3.1.5
pyparsing: 3.0.9
pyproject-hooks: 1.0.0
PyQt6-commercial: 6.4.2
PyQt6-Qt6: 6.4.3
PyQt6-sip: 13.4.1
PyQt6-WebEngine-commercial: 6.4.0
PyQt6-WebEngine-Qt6: 6.4.3
python-dateutil: 2.8.2
pytz: 2023.3
pyzmq: 25.0.2
qtconsole: 5.4.0
QtPy: 2.3.1
RandomWords: 0.4.0
requests: 2.28.2
scipy: 1.9.3
setuptools: 67.4.0
sfftk-rw: 0.7.3
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
soupsieve: 2.4.1
sphinx: 6.1.3
sphinx-autodoc-typehints: 1.22
sphinxcontrib-applehelp: 1.0.4
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 1.0.2
sphinxcontrib-htmlhelp: 2.0.1
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.3
sphinxcontrib-serializinghtml: 1.1.5
stack-data: 0.6.2
tables: 3.7.0
tcia-utils: 1.2.0
tifffile: 2022.10.10
tinyarray: 1.2.4
tomli: 2.0.1
tornado: 6.3.1
traitlets: 5.9.0
typing-extensions: 4.5.0
tzdata: 2023.3
urllib3: 1.26.15
wcwidth: 0.2.6
webcolors: 1.12
wheel: 0.38.4
wheel-filename: 1.4.1
widgetsnbextension: 4.0.7
zipp: 3.15.0
Change History (1)
comment:1 by , 2 years ago
| Component: | Unassigned → Third Party |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → ISOLDE: sim_manager is None |
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