> translate coordinates, according to the formula introduced in the > International Tables for Crystallography (2006, Vol. B, chapter 3.3), the > results are different from those that your program gives.
Throughout the development of Open Babel, this is one area that has always made me a little afraid. It always seemed a little arbitrary how you pick the rotation matrix for fractional to Cartesian. I had even asked a few crystallographers in the various academic departments and no one could point me to a standard conversion. So if you'd like to suggest a different formula, we'd be happy to use it. I suspect the difference is simply a difference in orientation. Thanks and best regards, -Geoff ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
