On 30 June 2010 16:44, Geoffrey Hutchison <[email protected]> wrote: >> bliss. bliss is GPLv2 and available from >> http://www.tcs.hut.fi/Software/bliss/. My code also has a dependency >> on Eigen2. > > I'm not thrilled at the idea of adding additional dependencies. I know people > like Kabsch alignment, but we can also distribute a "contributed" program for > those who want it and are willing to install bliss separately.
Hmmm...well, the additional dependency could be circumvented if we had an isomorphism tester (essentially, do these two sets of atoms map onto each other?). This would not be as efficient as using bliss, but it would work. I'll hold the code back (well, it's available on my github mirror) then until we have one of these. >> How about Eigen2? Should I just optionally compile? > > Eigen2 is already optionally detected if installed. Some of the charge models > use it (namely QEq and QTPIE). > > Hope that helps, > -Geoff > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > _______________________________________________ > OpenBabel-Devel mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
