[cctbxbb] Niggli-reduced cell C++ implementation

[Martin Uhrin]

Dear David and Rolf,

thank you for your encouragement.

David: I'm more than happy to port your implementation to cctbx if you're
happy with this.  Of course I don't want to step on your toes so if you'd
rather do it yourself (or not at all) that's cool.

There may be some licensing issues to sort out as it looks like cctbx has a
custom (non viral) license but the BSD license is likely compatible.

On first impression I think a new class would be the way to go but I'd have
to look at the two algorithms in greater detail to be sure.

All the best,
-Martin

On 22 March 2012 22:00, Ralf Grosse-Kunstleve <rwgrosse-kunstleve at lbl.gov>wrote:

> 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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-- 
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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