NAME
fox - ab-initio structure determination from diffraction data
SYNOPSIS
fox [options] [file.xml]
DESCRIPTION
The fox (Free Objects for Crystallography) program was made for the ab
initio crystal structure solution from diffraction data. Its most
interesting features for ab initio structure determination are:
* versatile description of the crystal contents;
* automatic correction for special positions and shared atoms between
polyhedra;
* the ability to use simultaneously multiple powder patterns;
* smart global optimization algorithms;
* a graphical interface with a 3D crystal structure view and live
updates during the optimization process.
OPTIONS
This program my be executed with or without command line options or
input file (file.xml). It follows the usual GNU command line syntax,
with long options starting with two dashes (‘-’). A summary of options
is included below. For a complete description, see the fox wiki
http://objcryst.sourceforge.net/Fox/Manual
--help Show summary of options.
--loadfouriergrd map.grd
Load and display ’map.grd’ fourier map with (first) crystal
structure
--loadfourierdsn6 map.DN6
Load and display a DSN6 fourier map with (first) crystal
structure
--nogui
Run without GUI, automatically launches optimization --nogui may
be accompanied by the following options:
-n 10000
Run for 10000 trials at most (default: 1000000)
--nbrun 5
Do 5 runs, randomizing before each run (default: 1), use -1 to
run indefinitely
-o out.xml
Output in ’out.xml’
--randomize
Randomize initial configuration
--silent
Produce (almost) no text output
--finalcost 0.15
Run optimization until cost < 0.15
--cif2pattern 1.5406 170 5000 .1
Simulate pattern for input crystal, wavelength=1.5406 up to 170°
with 500 points anda peak width of 0.1°
EXAMPLES
Fox silicon.xml
Load file ’silicon.xml’ and launch GUI.
Fox Cimetidine-powder.xml --nogui --randomize -n 1000000 -o best.xml
Load file ’ktartrate.xml’, randomize, then make 1 optimization
of 1 million trials, and save the best structure in ’best.xml’.
Fox Cimetidine-powder.xml --nogui --randomize -n 10000000 --nbrun 10 -o
best.xml
Load file ’Cimetidine-powder.xml’, then make 10 runs (starting
from a random structure) of 10 million trials (each run saves
one xml file), and save the best structure in ’best.xml’.
Fox Cimetidine-powder.xml --nogui --silent --randomize -n 10000000
--nbrun 10 --finalcost 200000 -o best.xml
Load file ’Cimetidine-powder.xml’, then make 10 silent runs of
10 million trials (each run saves one xml file), and save the
best structure in ’best.xml’. For each run, the optimization
stops if the cost goes below 200000.
AUTHOR
fox was written by Vincent Favre-Nicolin <Vincent.Favre-
Nicolin@cea.fr>.
This manual page was written by Carlo Segre <segre@debian.org>, for the
Debian project (but may be used by others).
July 24, 2008