Manual

The following sections briefly describe how to run DATRESAMPLE from the command-line, the required input and the produced output files.

Introduction

DATRESAMPLE generates resampled scattering curves by drawing new intensities from a normal distribution centered on the experimental value and using the experimental error as the standard deviation. Each resampled curve is written to its own experimental SAS data (.dat) file.

The random seed used for each file is stored in the output metadata to allow reproducibility.

Running datresample

Usage:

$ datresample [OPTIONS] <SASDATA>

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

Command-line arguments and options

DATRESAMPLE requires the following command line arguments:

Argument	Description
SASDATA	Exactly one experimental SAS data (.dat) file.

Absolute as well as relative path to data files are accepted. Instead of a file name, the argument may be given as ‘-‘ to read data from stdin.

DATRESAMPLE recognizes the following command-line options:

Short option	Long option	Description
-p	--prefix <FILE>	Output prefix for the generated files (default: `resample`).
-r	--repeat <N>	Number of resampled curves to generate (default: 1).
	--seed <INT>	Random seed. If not provided, a seed is chosen automatically.
-v	--version	Print version information and exit.
-h	--help	Print a summary of arguments, options, and exit.

Runtime output

DATRESAMPLE does not print result lines. It writes the resampled curves to files named PREFIX_00001.dat, PREFIX_00002.dat, … up to the requested number of replicates.

datresample input files

DATRESAMPLE expects background-subtracted experimental SAS data (.dat) with experimental errors. The errors are used as the standard deviations for the resampling.

datresample output files

Each output file contains the resampled intensity values and scaled errors. Metadata lines include the creator, the input parent file, and the random seed used for the run.

Examples

Generate a single resample with the default prefix:

$ datresample lyzexp.dat

This produces lyzexp_00001.dat.

Generate 20 resamples with a custom prefix and fixed seed:

$ datresample --repeat 20 --prefix bsa_resample --seed 12345 bsa.dat