C , 2011-11-10 10:35 -0500, David Lonie rakstīja: > On Thu, Nov 10, 2011 at 10:32 AM, David Lonie <lonieda...@gmail.com> wrote: > > The reason I ask is that I'm trying to limit an OBFF calculation with > > OBForceField::AddInt[er,ra]Group[s], which takes the atom index, but > > it's not clear to me whether this means the index, the idx, or the id. > > >From reading forcefieldmmff94.cpp, it looks like the group bitvectors > actually use the idx, not the index. But I'm still confused as to why > index and idx are both included in the API.
The idea is to use everywhere zero-based indices in future [1], but the library is in the state of transition, so there is quite a mess with this. It's a task assigned to Geoff :) Also because of the mess with signed vs unsigned, there are quite a lot of compiler warnings. I submitted patches for some of them in tracker a while ago, but it seems to be forgotten again. But to fix all of that API change would be required. Besides maybe using fore these something like size_t would be more appropriate. Reinis [1] http://openbabel.org/wiki/Version_3.0_Projects ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
