Vibrations: list of frequencies sorted wrong

Bugs item #2801711, was opened at 2009-06-05 14:50
Message generated for change (Tracker Item Submitted) made by mbanck
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Michael Banck (mbanck)
Assigned to: Nobody/Anonymous (nobody)
Summary: vibrations: list of frequencies sorted wrong

Initial Comment:
The list of frequencies is sorted in a strange way (at least for me, 0.9.5 on GNU/Linux): Looking at vibtest.gamout (from PR#2654017), first are the zero vibrations (btw, those shouldn’t be read by OpenBabel in the first place I think - it should be consistent among input formats, and some do not output translation/rotation modes by default), then all the vibrations with a 1 as first digit (be it 10, 10000, or 1234 cm^-1), then those with a 2 and so on. I.e. - vibrations aren’t sorted numerically.

Also, clicking on one of the 5 last vibrations in the above file (vibtest.gamout) make Avogadro crash, perhaps related to the 6 zero modes problem mentioned above.

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