[cctbxbb] Comparison of Crystal Structures

[Ralf Grosse-Kunstleve]

Hi Dave,
Thanks for pointing this out. Very interesting.
Ralf

On Fri, Jan 13, 2012 at 10:49 AM, David Lonie <loniedavid at gmail.com> wrote:

> Hi list,
>
> I have written an open-source (BSD-licensed) algorithm to compare two
> crystal structure descriptions and identify whether they describe the
> same underlying structure. The algorithm is capable of detecting
> degenerate descriptions (meaning unit cell vectors + atomic positions
> and types) even in the presence of the "real-world" issues confronting
> computational crystallographers (choice of unit cell representation
> and offset, rotations, reflections, and numerical noise). The
> algorithm returns a boolean match using customizable tolerances.
>
> I just wanted to inform the mailing list of this, in case such
> functionality is needed by your user community. The code, XtalComp, is
> written in C++ and is easy to interface with, having no external
> dependencies. The liberal license would allow it to be included with
> the cctbx sources and interfaced with cctbx code if desired. The code
> uses the CMake build system, but the simple nature of the sources
> would allow trivial porting to SCons.
>
> There is a web interface to the code here:
> http://xtalopt.openmolecules.net/xtalcomp/xtalcomp.html
>
> Also on that page are links to the journal article describing the
> algorithm, as well as a free download of the preprint version of the
> article. The code is available on Github
> (http://www.github.com/dlonie/XtalComp).
>
> Thanks for your time, and I hope that someone out there will find this
> code useful :-) Keep up the good work!
>
> Dave
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>
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