Opened 18 months ago

Last modified 18 months ago

#15152 assigned defect

SEQCROW: IR Spectrum: shapes not aligned

Reported by: chimerax-bug-report@… Owned by: Tony Schaefer
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:        Windows-10-10.0.19045
ChimeraX Version: 1.7.1 (2024-01-23 01:58:08 UTC)
Description
(Describe the actions that caused this problem to occur here)

Log:
Startup Messages  
---  
warning | Replacing fetcher for 'pdb_nmr' and format NMRSTAR from NMRSTAR
bundle with that from NMRSTAR bundle  
  
UCSF ChimeraX version: 1.7.1 (2024-01-23)  
© 2016-2023 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open "G:/My Drive/Research_projects/Project_SP2024/Carbon-dots-
> SP2024/Carbon-dot-
> ModelsAndData/ORCA_UV_VISDATA/CORONENEinwater_UVvis_orca.out"

Opened CORONENEinwater_UVvis_orca.out as an ORCA output file  

> ui tool show "UV/Vis Spectrum"

> open "G:/My Drive/Research_projects/Project_SP2024/Carbon-dots-
> SP2024/Carbon-dot-ModelsAndData/CORONENW_WOH_OPTFREQ.LOG"

Summary of feedback from opening G:/My
Drive/Research_projects/Project_SP2024/Carbon-dots-SP2024/Carbon-dot-
ModelsAndData/CORONENW_WOH_OPTFREQ.LOG  
---  
note | CORONENW_WOH_OPTFREQ.LOG has 0 imaginary harmonic vibrational modes  
  
Opened CORONENW_WOH_OPTFREQ.LOG as a Gaussian output file  

> hide #1 models

> ui tool show "IR Spectrum"

Traceback (most recent call last):  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 448, in <lambda>  
tabs.currentChanged.connect(lambda ndx: self.refresh_plot() if ndx == 1 else
None)  
^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1111, in refresh_plot  
mixed_spectra = self.get_mixed_spectrum()  
^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1027, in get_mixed_spectrum  
rmsd = freqs[-1][-1].geometry.RMSD(  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  
Traceback (most recent call last):  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 448, in <lambda>  
tabs.currentChanged.connect(lambda ndx: self.refresh_plot() if ndx == 1 else
None)  
^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1111, in refresh_plot  
mixed_spectra = self.get_mixed_spectrum()  
^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1027, in get_mixed_spectrum  
rmsd = freqs[-1][-1].geometry.RMSD(  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  
Traceback (most recent call last):  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 448, in <lambda>  
tabs.currentChanged.connect(lambda ndx: self.refresh_plot() if ndx == 1 else
None)  
^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1111, in refresh_plot  
mixed_spectra = self.get_mixed_spectrum()  
^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1027, in get_mixed_spectrum  
rmsd = freqs[-1][-1].geometry.RMSD(  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  
Traceback (most recent call last):  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 448, in <lambda>  
tabs.currentChanged.connect(lambda ndx: self.refresh_plot() if ndx == 1 else
None)  
^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1111, in refresh_plot  
mixed_spectra = self.get_mixed_spectrum()  
^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1027, in get_mixed_spectrum  
rmsd = freqs[-1][-1].geometry.RMSD(  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  
Traceback (most recent call last):  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1111, in refresh_plot  
mixed_spectra = self.get_mixed_spectrum()  
^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1027, in get_mixed_spectrum  
rmsd = freqs[-1][-1].geometry.RMSD(  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  
Traceback (most recent call last):  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 448, in <lambda>  
tabs.currentChanged.connect(lambda ndx: self.refresh_plot() if ndx == 1 else
None)  
^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1111, in refresh_plot  
mixed_spectra = self.get_mixed_spectrum()  
^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1027, in get_mixed_spectrum  
rmsd = freqs[-1][-1].geometry.RMSD(  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  
Traceback (most recent call last):  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 448, in <lambda>  
tabs.currentChanged.connect(lambda ndx: self.refresh_plot() if ndx == 1 else
None)  
^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1111, in refresh_plot  
mixed_spectra = self.get_mixed_spectrum()  
^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\SEQCROW\tools\ir_plot.py", line 1027, in get_mixed_spectrum  
rmsd = freqs[-1][-1].geometry.RMSD(  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
ValueError: shapes (3,36) and (39,3) not aligned: 36 (dim 1) != 39 (dim 0)  
  
File "C:\Users\schatter\AppData\Local\UCSF\ChimeraX\1.7\Python311\site-
packages\AaronTools\geometry.py", line 2320, in RMSD  
H = np.dot(ref_coords.T, this_coords)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
  
See log for complete Python traceback.  
  




OpenGL version: 3.3.0 NVIDIA 551.61
OpenGL renderer: NVIDIA T1000 8GB/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation

Python: 3.11.2
Locale: en_US.cp1252
Qt version: PyQt6 6.3.1, Qt 6.3.1
Qt runtime version: 6.3.2
Qt platform: windows

Manufacturer: Dell Inc.
Model: Precision 3460
OS: Microsoft Windows 10 Education (Build 19045)
Memory: 34,033,328,128
MaxProcessMemory: 137,438,953,344
CPU: 20 12th Gen Intel(R) Core(TM) i7-12700
OSLanguage: en-US

Installed Packages:
    alabaster: 0.7.16
    appdirs: 1.4.4
    asttokens: 2.4.1
    Babel: 2.14.0
    backcall: 0.2.0
    beautifulsoup4: 4.11.2
    blockdiag: 3.0.0
    blosc2: 2.0.0
    build: 0.10.0
    certifi: 2023.11.17
    cftime: 1.6.3
    charset-normalizer: 3.3.2
    ChimeraX-AddCharge: 1.5.13
    ChimeraX-AddH: 2.2.5
    ChimeraX-AlignmentAlgorithms: 2.0.1
    ChimeraX-AlignmentHdrs: 3.4.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.12.2
    ChimeraX-AlphaFold: 1.0
    ChimeraX-AltlocExplorer: 1.1.1
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.49.1
    ChimeraX-AtomicLibrary: 12.1.5
    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: 2.0.4
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.10.5
    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: 1.1
    ChimeraX-CheckWaters: 1.3.2
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.2.4
    ChimeraX-ColorActions: 1.0.3
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.5
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.7.1
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.2
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-Cytoscape: 0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2
    ChimeraX-DistMonitor: 1.4
    ChimeraX-DockPrep: 1.1.3
    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: 1.2.2
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-Label: 1.1.8
    ChimeraX-ListInfo: 1.2.2
    ChimeraX-Log: 1.1.6
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.9.1
    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: 2.1.2
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.6.1
    ChimeraX-MedicalToolbar: 1.0.2
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.12.1
    ChimeraX-MMTF: 2.2
    ChimeraX-Modeller: 1.5.14
    ChimeraX-ModelPanel: 1.4
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0.3
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.1
    ChimeraX-NRRD: 1.1
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.13.1
    ChimeraX-PDB: 2.7.3
    ChimeraX-PDBBio: 1.0.1
    ChimeraX-PDBLibrary: 1.0.4
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1
    ChimeraX-PubChem: 2.1
    ChimeraX-QScore: 1.1
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.1
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.2
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 4.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.2
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.11
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.1.1
    ChimeraX-ShowSequences: 1.0.2
    ChimeraX-SideView: 1.0.1
    ChimeraX-Smiles: 2.1.2
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.12.4
    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: 2.2.2
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-TaskManager: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.1.2
    ChimeraX-ToolshedUtils: 1.2.4
    ChimeraX-Topography: 1.0
    ChimeraX-ToQuest: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-TugLigands: 1.1
    ChimeraX-UI: 1.33.3
    ChimeraX-uniprot: 2.3
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.3.2
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-vrml: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.3
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.1
    comtypes: 1.1.14
    contourpy: 1.2.0
    cxservices: 1.2.2
    cycler: 0.12.1
    Cython: 0.29.33
    debugpy: 1.8.0
    decorator: 5.1.1
    docutils: 0.19
    executing: 2.0.1
    filelock: 3.9.0
    fonttools: 4.47.2
    funcparserlib: 2.0.0a0
    glfw: 2.6.4
    grako: 3.16.5
    h5py: 3.10.0
    html2text: 2020.1.16
    idna: 3.6
    ihm: 0.38
    imagecodecs: 2023.9.18
    imagesize: 1.4.1
    ipykernel: 6.23.2
    ipython: 8.14.0
    ipython-genutils: 0.2.0
    ipywidgets: 8.1.1
    jedi: 0.18.2
    Jinja2: 3.1.2
    jupyter-client: 8.2.0
    jupyter-core: 5.7.1
    jupyterlab-widgets: 3.0.9
    kiwisolver: 1.4.5
    line-profiler: 4.0.2
    lxml: 4.9.2
    lz4: 4.3.2
    MarkupSafe: 2.1.4
    matplotlib: 3.7.2
    matplotlib-inline: 0.1.6
    MolecularDynamicsViewer: 1.4
    msgpack: 1.0.4
    nest-asyncio: 1.6.0
    netCDF4: 1.6.2
    networkx: 3.1
    nibabel: 5.0.1
    nptyping: 2.5.0
    numexpr: 2.8.8
    numpy: 1.25.1
    openvr: 1.23.701
    packaging: 23.2
    ParmEd: 3.4.3
    parso: 0.8.3
    pep517: 0.13.0
    pickleshare: 0.7.5
    pillow: 10.2.0
    pip: 23.0
    pkginfo: 1.9.6
    platformdirs: 4.1.0
    prompt-toolkit: 3.0.43
    psutil: 5.9.5
    pure-eval: 0.2.2
    py-cpuinfo: 9.0.0
    pycollada: 0.7.2
    pydicom: 2.3.0
    Pygments: 2.16.1
    pynrrd: 1.0.0
    PyOpenGL: 3.1.7
    PyOpenGL-accelerate: 3.1.7
    pyopenxr: 1.0.2801
    pyparsing: 3.0.9
    pyproject-hooks: 1.0.0
    PyQt6-commercial: 6.3.1
    PyQt6-Qt6: 6.3.2
    PyQt6-sip: 13.4.0
    PyQt6-WebEngine-commercial: 6.3.1
    PyQt6-WebEngine-Qt6: 6.3.2
    python-dateutil: 2.8.2
    pytz: 2023.3.post1
    pywin32: 305
    pyzmq: 25.1.2
    qtconsole: 5.4.3
    QtPy: 2.4.1
    RandomWords: 0.4.0
    requests: 2.31.0
    scipy: 1.11.1
    Send2Trash: 1.8.2
    SEQCROW: 1.8.7
    setuptools: 67.4.0
    sfftk-rw: 0.7.3
    six: 1.16.0
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.5
    sphinx: 6.1.3
    sphinx-autodoc-typehints: 1.22
    sphinxcontrib-applehelp: 1.0.8
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 1.0.6
    sphinxcontrib-htmlhelp: 2.0.5
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 1.0.7
    sphinxcontrib-serializinghtml: 1.1.10
    stack-data: 0.6.3
    superqt: 0.5.0
    tables: 3.8.0
    tcia-utils: 1.5.1
    tifffile: 2023.7.18
    tinyarray: 1.2.4
    tomli: 2.0.1
    tornado: 6.4
    traitlets: 5.9.0
    typing-extensions: 4.9.0
    tzdata: 2023.4
    urllib3: 2.1.0
    wcwidth: 0.2.13
    webcolors: 1.12
    wheel: 0.38.4
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.9
    WMI: 1.5.1

Change History (2)

comment:1 by Eric Pettersen, 18 months ago

Component: Unassigned → Third Party
Owner: set to Tony Schaefer
Platform: → all
Project: → ChimeraX
Status: new → assigned
Summary: ChimeraX bug report submission → SEQCROW: IR Spectrum: shapes not aligned

comment:2 by Tony Schaefer, 18 months ago 

The code is supposed to check if the structures from the energy file (often
people will run a higher-level energy), which is used for Boltzmann
weighting, matches the structure from the frequency file. It will spit out
a warning if the RMSD between the structures exceeds a threshold. I guess
it throws this error if the structures have a different number of atoms (36
vs 39) - clearly not the same structure. It should be easy to turn that
into a more clear error message.

On Thu, May 9, 2024 at 3:38 PM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
wrote:

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