[cctbxbb] Niggli-reduced cell C++ implementation

[Ralf Grosse-Kunstleve]

Hi Martin,
Let me know if you need svn write access to check in your changes. All I
need is your sourceforge user id.
Ralf

On Fri, Mar 23, 2012 at 3:35 AM, Martin Uhrin <martin.uhrin.10 at ucl.ac.uk>wrote:

> 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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>
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