[cctbxbb] Niggli-reduced cell C++ implementation

[Ralf Grosse-Kunstleve]

Hi Martin,
You're very welcome to add a C++ version of the Krivy-Gruber algorithm to
cctbx if that's what you had in mind.
I'm not sure what's better, generalizing the fast-minimum-reduction code,
or just having an independent implementation.
Ralf

On Thu, Mar 22, 2012 at 2:24 PM, Martin Uhrin <martin.uhrin.10 at 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 at ucl.ac.uk
> Gower St, London, WC1E 6BT, U.K.         http://www.cmmp.ucl.ac.uk
>
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>
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