The ObjCryst++/FOX webpage can be found at http://objcryst.sourceforge.net, and is mirrored on CCP14 web sites ( UK mirror , Canadian Mirror, US Mirror). There are mailing lists to which you can subscribe to get announcements about the FOX program and/or the Object-Oriented Crystallographic Computing library.
Author:
Vincent Favre-Nicolin (more about the author
here) in collaboration with
Radovan Cerny.
The program was written at the
Laboratory of Crystallography, in Geneva (Switzerland), with support
from the Swiss National Science
Foundation. (project #21-53847.98)). See the
ObjCryst++ homepage for more details about the source code.
NEWS
Latest version is 1.1 (january 7th, 2002). It features speed improvements, use of integrated R(w)-factors (for a better handling of patterns with badly defined), the possibility to use single crystal data (eg extracted intensities), overall temperature factor, and is more user-friendly (eg no need to hit 'return' after each input). See the full changelog.Introduction
The FOX program was mainly made for the structure solution from powder diffraction data. Its most interesting features for ab initio structure determination are :Download
So, if you have:
- the ability to use multiple patterns (X-rays, neutrons)
- a versatile description of scatterers: either isolated atoms , molecules described using a bond length, bond angles and dihedral angles, and polyhedra for inorganic compounds.
- An automatic and dynamic correction for special positions and shared atoms between polyhedra, suitable for a global optimization algorithms.
- Global optimization algorithms which can get out of false minima.
Then FOX can help you.
- have an unknown compound but with (approximately) known composition.
- have a powder pattern (X-Ray or Neutron or both), which you have already indexed (with the refined unit cell), and for which you have some idea of the possible spacegroup(s) (using systametic extinctions).
- would like to solve the structure (ie find the atom positions, before refining them with another package).
This program can be used also for educational purposes , to show a 3D display of Crystal structures, and the associated powder pattern(s) (see how adding atoms, changing the lattice, or changing the spacegroup affects the powder spectrum and the 3D structure).
If you would also like to choose your own criterion and algorithm to solve the structure, then it will be even better : FOX is built on a very customizable and expandable library, which allows you to evaluate your Crystal structure following a combination of criteria: currently there are only R, Rw factors and an Anti-bump cost function, but it would be very easy to write a new criterion using (say) interatomic distances (energy of the configuration, analysis of the coordination). This is what makes this program different from other available programs.For example currently you can combine several Powder patterns (X-Ray, Neutron,...) for the same structure,...
FOX is available in precompiled form for Windows (98, NT) and Linux-x86 (the source code is available along the ObjCryst++ code-see the ObjCryst++ home page for info). You can download from several sites: For Windows, download the Fox-Windows-20011015.zip file.InstallationFor Linux, download the Fox-Linux-x86-20011015-glibc213.tar.gz or Fox-Linux-x86-20011015-glibc22.tar.gz file, depending on the glibc version (2.1.3 or 2.2) version that you have on your computer (the 2.1.3 should alsowork on 2.2). If you cannot resolve dependencies problems, contact me to compile Fox from source (or see the ObjCryst++ home page).
Note1: If you have remarks about what could be done
to significantly improve the program (or the documentation), feel free to
send me an email
, especially if something in this documentqtion does not work.
The program is currently not very forgiving for improper or
unexpected input (hence follow closely the above step-by-step howto).
Note2: This is an open-source project. If there is something that you would like to see in it, you can contribute to it by submiting code. See the ObjCryst++/FOX Web Site for details.
Note3: if the program encounters an error, it will
sometime manage to save the complete environment in a file
which should be in the Fox directory, named "ObjCryst-date-time.xml"
, which you can reload.
Reference for Fox
The reference for Fox is: V.Favre-Nicolin and
R. Cerny, in preparation for J. Appl. Cryst (2002).
The FOX Program is copyright (2000-2001) Vincent FAVRE-NICOLIN, Radovan Cerny, and the University of Geneva.The FOX program can be used free of charge by every one. You can redistribute the program provided that (1) it is not modified and (2) it is accompanied by its full (unchanged) documentation and (3) you clearly indicate in your distribution where newer versions can be found.
Disclaimer of Warranty and Limitation of Liability. THE SOFTWARE IS PROVIDED ON AN"AS IS" BASIS. THE AUTHORS DO NOT WARRANT THAT OPERATION OF THE SOFTWARE WILL BE UNINTERRUPTED, ERROR FREE, OR VIRUS-FREE, OR THAT ANY DEFECT IN THE SOFTWARE WILL BE CORRECTED. THE AUTHORS EXPRESSLY DISCLAIMS ANY AND ALL WARRANTIES, EXPRESS OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE, AND ANY WARRANTY OF NON-INFRINGEMENT. THIS DISCLAIMER OF WARRANTY CONSTITUTES AN ESSENTIAL PART OF THIS AGREEMENT, AND NO USE OF THE SOFTWARE IS AUTHORIZED HEREUNDER EXCEPT UNDER THIS DISCLAIMER. TO THE MAXIMUM EXTENT PERMITTED BY APPLICABLE LAW, YOU AGREE THAT IN NO EVENT SHALL THE AUTHORS BE LIABLE FOR ANY INDIRECT, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF OR IN CONNECTION WITH THIS AGREEMENT, EVEN IF THE AUTHORS HAVE BEEN ADVISED OF THE POSSIBILITY THEREOF, AND REGARDLESS OF THE LEGAL OR EQUITABLE THEORY (CONTRACT, TORT OR OTHERWISE) UPON WHICH THE CLAIM IS BASED. YOU ALSO AGREE THAT THE AUTHORS ENTIRE LIABILITY TO YOU OR ANY THIRD PARTY FOR ANY CLAIM OR DEMAND ARISING FROM OR RELATED TO THIS AGREEMENT SHALL NOT EXCEED, IN THE AGGREGATE, THE SUM OF THE FEE YOU PAID FOR THE PRODUCT (IF ANY).
This page & project is hosted on
and mirrored on CCP14 ( UK mirror, Canadian Mirror, US Mirror)