Bugs item #1808911, was opened at 2007-10-07 05:37
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Category: Mouse Tools
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Donald Ephraim Curtis (dcurtis3)
Assigned to: Nobody/Anonymous (nobody)
Summary: New AutoOpt tool causes error in OB
Initial Comment:
If you run OptimizeGeometry on a molecule and then you start up the auto-optimization tool it will cause a segfault. Here is the backtrace (aparently in the thread):
#0 0x00002af3980368e1 in std::ostream::sentry::sentry () from /usr/lib/gcc/x86_64-pc-linux-gnu/4.1.2/libstdc++.so.6
#1 0x00002af39803758e in std::operator<< <std::char_traits > () from /usr/lib/gcc/x86_64-pc-linux-gnu/4.1.2/libstdc++.so.6
#2 0x00002af394cf8da0 in OpenBabel::OBForceFieldGhemical::SetGhemicalTypes (this=0x2af394e6a6c0) at …/…/include/openbabel/forcefield.h:346
#3 0x00002af394cf97e5 in OpenBabel::OBForceFieldGhemical::Setup (this=0x2af394e6a6c0, mol=) at forcefieldghemical.cpp:385
#4 0x00002aaaae015399 in Avogadro::AutoOptThread::run (this=0x7f2210) at /home/dcurtis/svn/avogadro/libavogadro/src/tools/autoopttool.cpp:415
#5 0x00002af3970bdca5 in QThreadPrivate::start (arg=0x7f2210) at thread/qthread_unix.cpp:181
#6 0x00002af397545257 in ?? () from /lib64/libpthread.so.0
#7 0x00002af398374c4d in clone () from /lib64/libc.so.6
#8 0x0000000000000000 in ?? ()
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