Hi, Deleting the copying of the molecule should be no problem since the ferrocene specific code is also gone. This code was added to make the canonicalization of ferrocene-like structures possible. Since it requires 10! labelings to be analysed, it took "forever" to find the canonical labeling. This solution (which has been removed) was added before I added the timeout to the canonicalization. All should be fine now AFAIK.
Tim On Thu, May 24, 2012 at 7:52 PM, Geoff Hutchison <ge...@geoffhutchison.net> wrote: >> I should probably devise a test application to add to OpenBabel so that this >> doesn't happen again. Is there some way to add a test to the system where >> success is defined by performance rather than correct output? > > There are a few ways. Probably the easiest is to add a small unit test (look > at something like test/ffmmff94.cpp) but use the OBStopwatch classes. > Certainly if you load a fullerene, a factor of 10,000 should be easy to > detect. > > I think CTest / CDash has some way to handle performance regressions, but I > can't find it right now. > > Thanks, > -Geoff > > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
