DAM2IS manual

dam2is

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Manual

The following sections shortly describe how to run DAM2IS from the command-line on any of the supported platforms, the required input and the produced output files.

DAM2IS computes the scattering patterns of a Dummy Atom Model (DAM) as created by DAMMIN, DAMMIF etc.

This is the equivalent to CRYSOL which computes the scattering pattern of a crystal structure.

Usage:

$ dam2is <FILE> [OPTIONS]

OPTIONS known by DAM2IS are described in next section, the required argument FILE in the section on input files.

DAM2IS requires one command line argument FILE, which is a dummy atom model as generated by any of the other programs of the ATSAS suite.

DAM2IS recognizes following command-line options:

Short option	Long option	Description
	`--lm N`	Maximum order of harmonics (min = 1, max = 50). Defines the resolution of the calculated curve. Default value should be sufficient in most of the cases. For large particles high orders could improve the results, but more CPU time is required. Fractional values are not allowed.
	`--sm SMAX`	Maximum scattering vector in reverse angstroms (max = 1.0 Å^-1) for calculating the theoretical curve up to sm.
	`--ns N`	Number of points in the theoretical curve (max = 5000).
`-o`	`--output FILE`	Relative or absolute path to save the result; if not specified, the result is printed to `stdout`.
`-v`	`--version`	Print version information and exit.
`-h`	`--help`	Print a summary of arguments and options and exit.

DAM2IS reads the atomic coordinates of the Dummy Atom Model in an ATSAS specific, modified, PDB format.

A three-column ascii-file (s, I, err). The name of the file may be specified with the output option.