On Wed, Jun 20, 2012 at 12:03 PM, Noel O'Boyle <baoille...@gmail.com> wrote: >>>> run two instances of OBForceFieldMMFF94 are being created. I would >>>> like >>>> to understand why is that, because I thought only one was necessary >>>> and >>>> therefore I am confused about this. >>> >>> I don't know. You'd need to run a debugger or something like Valgrind >>> to figure out what part of the code is creating each instance. In >>> this >>> particular code, only one instance should be created. >>> >> >> Yes. That's also what I thought and that's the reason why I asked you. >> I created an static variable in OBForceFieldMMFF94 to count how many >> times the class is being instantiated and I found it was two every time. >> Either when running obminimize or the ctest for mmff94. I will try the >> debugger and see if I can figure out what is going on. > > Is this because of the use of a templated class? There is one version > with <true> and one with <false> or something like this.
The reason for this is probably because there is an instance for MMFF94 and one for MMFF94s. Cheers, Tim > - Noel > > ------------------------------------------------------------------------------ > 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-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ 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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
