I'm trying to debug an issue with a PDB file with a space group in the CRYST1 record (see attached). Let's ignore the fact that this PDB file is a gold nanoparticle..
The unit cell information is read correctly, but the space group "C 1 2/c 1" isn't set into the OBUnitCell I've diagnosed at least this much - the OBSpaceGroup code isn't matching that against its set of space group symbols. Why that doesn't happen is completely unclear - it's in the data file. Any suggestions? Thanks, -Geoff ------------------------------------------------------------------------------ Go from Idea to Many App Stores Faster with Intel(R) XDK Give your users amazing mobile app experiences with Intel(R) XDK. Use one codebase in this all-in-one HTML5 development environment. Design, debug & build mobile apps & 2D/3D high-impact games for multiple OSs. http://pubads.g.doubleclick.net/gampad/clk?id=254741911&iu=/4140 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
