Bugs item #3279572, was opened at 2011-04-07 09:30
Message generated for change (Settings changed) made by ghutchis
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>Category: Open Babel
>Group: v 1.1.0
Status: Open
Resolution: Accepted
>Priority: 8
Private: No
Submitted By: Noel O'Boyle (baoilleach)
>Assigned to: Geoff Hutchison (ghutchis)
Summary: Segfault looking at vibrations
Initial Comment:
If you open the attached GAMESS US file under Win7 with Avo 1.0.1 and click on
Extensions/Vibrations it will segfault.
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>Comment By: Geoff Hutchison (ghutchis)
Date: 2012-06-14 19:21
Message:
Bump. I confirm the crash with latest OB and Avogadro master.
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Comment By: Marcus D. Hanwell (cryosuk)
Date: 2011-04-19 12:41
Message:
Adding back in that check prevents the crash, I think this will need fixing
in Open Babel before we can actually display the vibrations in Avogadro.
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Comment By: Marcus D. Hanwell (cryosuk)
Date: 2011-04-19 12:11
Message:
I see,
// Sanity check
// Currently disabled -- GAMESS does weird things.
// if (displacementVectors.size() != m_molecule->numAtoms()) {
// QMessageBox::warning(m_widget, tr("Vibrational Analysis"),
tr("The computed vibrations do not match this molecule."));
// return;
// }
For your molecule, in the debugger it looks like displacementVectors (from
Open Babel) is of zero size. It looks like we should at least check that
vector is bigger that the number of atoms (although I am not sure in which
case it would be a different size).
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