[cctbxbb] Niggli-reduced cell C++ implementation

David Lonie loniedavid at gmail.com
Thu Mar 22 14:39:29 PDT 2012


Hi Martin,

I might be able to save you some effort here ;-)

On Thu, Mar 22, 2012 at 5:24 PM, Martin Uhrin <martin.uhrin.10 at ucl.ac.uk> wrote:
> My code is all in C++ and I'd like to be able to use the Krivy-Gruber
> algorithm.

I've put my C++ implementation of the Krivy-Gruber algorithm described
in that paper (doi:10.1107/S010876730302186X) under the BSD license in
this project:

http://github.com/dlonie/XtalComp

The actual algorithm starts here:

http://github.com/dlonie/XtalComp/blob/master/xtalcomp.cpp#L1538

It uses a linear algebra library that ships with XtalComp, but could
be easily adapted to remove that dependency. I've also implemented it
here using the Eigen linear algebra library:

https://github.com/dlonie/avogadro/blob/master/libavogadro/src/extensions/crystallography/crystallographyextension.cpp#L1478

The code in this last link is technically licensed under GPLv2+, but
I'll gladly provide it under a BSD-ish license if you're interested.

Hope this helps,

Dave


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