DATREGRID manual

datregrid

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Manual
Examples

Manual

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

Introduction

DATREGRID is a tool to modify the angular grid of SAXS data files. Available modifications are

changing the grid using another data file as a template,
scaling of the grid,
complete replacement of the grid with a new one.

Possible usage of DATREGRID would be the preparation of SAXS and WAXS data files for merging, correction of angular units and replacement of inconsistent angular grid.

Running datregrid

Usage:

$ datregrid [OPTIONS] <FILE>

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

Command-line arguments and options

DATREGRID requires one command line argument FILE which is a data filename, possibly with relative or absolute path components. Instead of a filename, the FILE argument may be '-' to read data from stdin.

DATREGRID recognizes following command-line options:

Short option	Long option	Description
`-j`	`--join <N>`	Join every `N` points by averaging.
`-t`	`--template <FILE>`	Change grid of the parent .dat file using `FILE` as template. Grid will be changed on the overlaying interval.
`-s`	`--scale <FACTOR>`	Scale the angular axis by `FACTOR`.
`-r`	`--replace <FILE>`	Replace input s-axis by the one read from `FILE`.
`-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.

datregrid input files

The FILE shall contain three columns: scattering vector, experimental intensity, experimental errors.

datregrid output files

The produced output file contains three columns with the original data transformed to the new angular grid.

Examples

Preparation of bsa_beg.dat and bsa_end.dat for merging using template.dat as a template and merging them with DATMERGE.

$ datregrid bsa_beg.dat -t template.dat -o bsa_beg_regrided.dat
$ datregrid bsa_end.dat -t template.dat -o bsa_end_regrided.dat
$ datmerge bsa_beg_regrided.dat bsa_end_regrided.dat -o bsa_regrided_merged

Changing angular units of the SAXS data file from inverse Angstroms to inverse nanometres.

$ datregrid bsa_angstrom.dat -s 10 -o bsa_nm.dat

Replace s-axis of SAXS data file with the new one.

$ datregrid bsa.dat -r new_axis.dat -o bsa_new_axis.dat