Bugs item #2781590, was opened at 2009-04-26 13:45
Message generated for change (Tracker Item Submitted) made by mbanck
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Category: Open Babel
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Michael Banck (mbanck)
Assigned to: Geoff Hutchison (ghutchis)
Summary: vibrations: segfault when no intensities are present
Initial Comment:
If OpenBabel provides vibrations (i.e. frequencies and normal mode displacements) but no intensities, avogadro crashes with a segfault. I think it is fine for OpenBabel not to provide intensities when there are none, e.g. if the vibrations have been calculated theoretically and it was not possible to evaluate intensities due to missing data.
The question is what should happen to the frequencies table then, should the intensities just be set to 0.0, greyed out empty or a dash?
You can respond by visiting:
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