Hi Dave,<div>Thanks for pointing this out. Very interesting.</div><div>Ralf<br><br><div class="gmail_quote">On Fri, Jan 13, 2012 at 10:49 AM, David Lonie <span dir="ltr"><<a href="mailto:loniedavid@gmail.com">loniedavid@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi list,<br>
<br>
I have written an open-source (BSD-licensed) algorithm to compare two<br>
crystal structure descriptions and identify whether they describe the<br>
same underlying structure. The algorithm is capable of detecting<br>
degenerate descriptions (meaning unit cell vectors + atomic positions<br>
and types) even in the presence of the "real-world" issues confronting<br>
computational crystallographers (choice of unit cell representation<br>
and offset, rotations, reflections, and numerical noise). The<br>
algorithm returns a boolean match using customizable tolerances.<br>
<br>
I just wanted to inform the mailing list of this, in case such<br>
functionality is needed by your user community. The code, XtalComp, is<br>
written in C++ and is easy to interface with, having no external<br>
dependencies. The liberal license would allow it to be included with<br>
the cctbx sources and interfaced with cctbx code if desired. The code<br>
uses the CMake build system, but the simple nature of the sources<br>
would allow trivial porting to SCons.<br>
<br>
There is a web interface to the code here:<br>
<a href="http://xtalopt.openmolecules.net/xtalcomp/xtalcomp.html" target="_blank">http://xtalopt.openmolecules.net/xtalcomp/xtalcomp.html</a><br>
<br>
Also on that page are links to the journal article describing the<br>
algorithm, as well as a free download of the preprint version of the<br>
article. The code is available on Github<br>
(<a href="http://www.github.com/dlonie/XtalComp" target="_blank">http://www.github.com/dlonie/XtalComp</a>).<br>
<br>
Thanks for your time, and I hope that someone out there will find this<br>
code useful :-) Keep up the good work!<br>
<br>
Dave<br>
_______________________________________________<br>
cctbxbb mailing list<br>
<a href="mailto:cctbxbb@phenix-online.org">cctbxbb@phenix-online.org</a><br>
<a href="http://phenix-online.org/mailman/listinfo/cctbxbb" target="_blank">http://phenix-online.org/mailman/listinfo/cctbxbb</a><br>
</blockquote></div><br></div>