applications/engineering

objcryst-fox - Viewing and solving crystal structures from powder diffraction data

Website: http://vincefn.net/Fox/
License: GPLv2
Description:
The FOX program was made for the ab initio crystal structure solution
from diffraction data (mostly powder diffraction data). Its most
interesting features for ab initio structure determination are:
    * a versatile description of the crystal contents: either isolated
atoms, molecules described using a bond length, bond angles and
dihedral angles, and polyhedra for inorganic compounds. You can
describe your structure by using any combination of groups of atoms,
using a chemist's or crystallographer knowledge about the connectivity
in your sample to constrain possible solutions;
    * an automatic correction for special positions and shared atoms
between polyhedra, suitable for global optimization algorithms;
    * the ability to use simultaneously multiple powder patterns
(X-rays, neutrons), as well as single crystal data (e.g. extracted
from a powder pattern);
    * smart global optimization algorithms which can get out of
false minima;
    * a graphical interface with a 3D crystal structure view, with
live updates during the optimization process.
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).

Packages

objcryst-fox-1.9.6.0-1.R1296.fc15.i686 [3.2 MiB] Changelog by Pascal (2011-08-18):
- Update to upstream version
objcryst-fox-1.9.6.0-1.R1296.fc15.x86_64 [3.2 MiB] Changelog by Pascal (2011-08-18):
- Update to upstream version

Listing created by Repoview-0.6.6-1.el6