The FOX program ('Free Objects for Xtallography') is a program for
the Global Optimization of Crystal Structures from powder diffraction
data (X-Ray, neutron). It is available free of charge in compiled form
for Linux(x86) and windows (tested on 98 & NT).
It features a full graphical interface, and allows the definition of
crystal structures using atoms, polyhedras, or molecules using a
Z-Matrix approach. Optimized for inorganic structures, it allows the
automatic correction of special positions/ shared atoms via a
'dynamical' correction of the occupancy of overlapping atoms.
Available algorithms are Simulated Annealing and Parallel Tempering,
using as a criterion the weighted sum of cost functions (R, Rw,
anti-bump...). The ObjCryst++ library on which the program is based can
be used to expand these algorithms and cost functions easily (a new
version for this library will be available shorlty).
FOX can also be used for education purposes: to display structure,
simulate a powder diffraction pattern, see the influence of the
structure/spacegroup,etc..
Information can be found on the FOX Home page:
http://objcryst.sourceforge.net
and (once mirroring is done) on the CCP14 mirrors:
(thursday morning):http://www.ccp14.ac.uk/ccp/web-mirrors/objcryst/
(not yet working): http://ccp14.sims.nrc.ca/ccp/web-mirrors/objcryst/
The FOX program was developped using the Object-Oriented
Crystallographic Library (ObjCryst++), by Vincent FAVRE-NICOLIN, in
collaboration with Radovan CERNY, at the University of Geneva.
This project is supported by the Swiss National Science Foundation.
--
Vincent Favre-Nicolin http://www.unige.ch/crystal/favrev/
Laboratoire de Cristallographie Phone: +41 (22) 702 60 79
24 quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland Fax: +41 (22) 702 61 08
