BODIES is a program that evaluates the theoretical scattering from geometrical bodies. In addition, it is possible to fit this scattering to experimental curves or to create dummy-atom models of the body in question. Input is therefore either experimental data or the dimensions of the body.

When running BODIES from the command-line only the default mode, fitting, is possible. The remaining two modes can be accessed in the interactive configuration.

The prefix to prepend to output filenames. May
include absolute or relative paths, all directory components must
exist. Default is the basename of EXPDATA.

--body=<BODY>

The type of the geometrical body to fit to
the experimental data. If this option is not specified, the fit of
all the geometrical bodies will be calculated.

--rg=<X>

The expected Rg, by default this is estimated from the data.

--i0=<X>

The expected I0, by default this is estimated from the data.

--volume=<X>

The expected volume, by default this is estimated from the data.

--first=<N>

The first point of the Guinier range, by default this is taken to be 1.

--last=<N>

The last point of the Guinier fit range. The default is 4 Shannon channels.

--seed=<N>

Allows to specify a random seed. Particularly useful to recalculate previous runs.

On runtime in fit-mode, the following lines will be generated for each geometrical body.

Initial random seed .................................... : 0
Input file name ........................................ : adh_136.dat
First point of fit region .............................. : 1
Last point of fit region ............................... : 447
Expected Radius of Gyration ............................ : 3.050
Expected I0 ............................................ : 75.00
Expected Volume ........................................ : 188.0

A statement of parameters used by BODIES to perform the calculation (see above)

Body type .............................................. : ellipsoid
Parameter 'a' .......................................... : 2.745
Parameter 'b' .......................................... : 4.595
Parameter 'c' .......................................... : 4.596

The scaling factor used to scale the theoretical intensities to the experimental data.

Fit Radius of Gyration ................................. : 3.199
Fit I0 ................................................. : 76.54
Fit Volume ............................................. : 229.1
Goodness of Fit (Chi^2) ................................ : 13.16

The evaluated Rg, I(0), Volume and Chi for the submitted experimental data.

BODIES fits the scattering of a geometrical body to an experimental curve. See EXPDATA-argument.
In predict/dam mode only the dimensions of the body needs to be supplied.

The theoretical scattering from a geometrical body created in predict mode is written to a .dat file, with the following columns: 's','I_{exp}'. First line contains the name and dimensions of the geometrical body.