Hi Martin,
I might be able to save you some effort here ;-)
On Thu, Mar 22, 2012 at 5:24 PM, Martin Uhrin
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/cr... 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