[Open Babel] Bug in vibration code?

[David L. <lon...@gm...>]

I've sent this to both lists, since there seems to be a bug in openbabel, but I noticed and can replicate it in avogadro:

In libavogadro/src/extensions/vibrationdialog.cpp, add some debug output after the frequencies and intensities are loaded in setMolecule, e.g:

    // OK, we have valid vibrations, so add them to the table
    vector<double> frequencies = m_vibrations->GetFrequencies();
    vector<double> intensities = m_vibrations->GetIntensities();
    qDebug() << "size intensities   " << intensities.size();
    qDebug() << "size frequencies   " << frequencies.size();

Recompile and open methane.out in testfiles, then open the vibration extension. Output shows:

size intensities    12
size frequencies    9

Shouldn't these be the same?

Dave