Ralf

On Thu, Mar 22, 2012 at 2:24 PM, Martin Uhrin <martin.uhrin.10@ucl.ac.uk> wrote:

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_1fast__minimum__reduction.html

[2] http://cctbx.sourceforge.net/current/python/cctbx.uctbx.krivy_gruber_1976.html

--
Martin Uhrin Tel: +44 207 679 3466
Department of Physics & Astronomy    Fax:+44 207 679 0595
University College London   martin.uhrin.10@ucl.ac.uk
Gower St, London, WC1E 6BT, U.K.    http://www.cmmp.ucl.ac.uk

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