Re: [Open Babel] Translation of crystallographic coordinates into Cartesian

[Geoffrey H. <ge...@ge...>]

> 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