> I edited "src/forcefield.cpp", adding this line: > rl.SetFixAtoms(_constraints.GetFixedBitVec());
Well, that's not quite kosher, since the constraints will return a temporary variable, and SetFixAtoms wants a reference. It's easy to fix, though. > Hopefully this is an appropriate place to post such modifications. The best place is openbabel-devel or the patch tracker, but we certainly follow openbabel-general too. :-) > Let me know what you think. Thanks, it's good to get the right hand talking to the left hand (as far as freezing atoms goes). Best regards, -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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
