fox - Online in the Cloud

PROGRAM:

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.

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