Hi Geoff,
IsSetupNeeded() caused me to lose a day or so searching for a segfault
in Confab. In the end, I figured out what the problem was (Setup wasn't
being called) and so I modified the function to always return True, as
it's essentially a test for molecular identity that doesn't always
work. Sooner or later it's going to fail, and a failure here means a
difficult to diagnose segfault halfway through processing a large
number of compounds.
I understand that this function was added for convenience of Avogadro?
Is there some other way around this? Avogadro should know whether the
molecule has changed its structure, and pass this information into Open
Babel. This may require an API change, and so have to wait, but I think
this IsSetupNeeded() really should go. Paolo's change may improve it,
but it's not solving the problem.
- Noel
Sent to you by baoilleach via Google Reader: Modify test for
IsSetupNeeded() as contributed by Paolo Tosco. We can't just... via
Open Babel on 2/15/11
Commit by ghutchis :: r4391 /openbabel/trunk/src/forcefield.cpp: (link)
Modify test for IsSetupNeeded() as contributed by Paolo Tosco.
We can't just rely on BOSum -- we must ensure the bond structure is
preserved.
Ensures that similar but different molecules will be properly
re-perceived.
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