Dear Cctbx community,
Firstly I'd like to say thank you to Rolf, Nicholas and Paul for their
expertly thought through implementation of the reduced cell algorithm.
I've found it to be extremely useful for my work.
My code is all in C++ and I'd like to be able to use the Krivy-Gruber
algorithm. My understanding is that only the reduced (Buerger) unit cell
algorithm is implemented in C++ [1] which guarantees shortest lengths but
not unique angles. From my understanding the Krivy-Gruber would also
guarantee me uniqueness of unit cell angles, however this is only
implemented in Python [2]. Sorry to be so verbose, I just wanted to check
that I was on the right page.
Would it be possible for me to implement the Krivy-Gruber in C++ by adding
in the epsilon_relative to the parameter and following the procedure found
in the python version?
Many thanks,
-Martin
[1]
http://cctbx.sourceforge.net/current/c_plus_plus/classcctbx_1_1uctbx_1_1fas…
[2]
http://cctbx.sourceforge.net/current/python/cctbx.uctbx.krivy_gruber_1976.h…
--
Martin Uhrin Tel: +44 207
679 3466
Department of Physics & Astronomy Fax:+44 207 679 0595
University College London martin.uhrin.10(a)ucl.ac.uk
Gower St, London, WC1E 6BT, U.K. http://www.cmmp.ucl.ac.uk
