Manual

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

Introduction

DATCOMBINE may be used to combine two and more data files, be it from multiple instruments, multiple setups (batch/SEC, SAXS/WAXS), multiple concentrations or a combination thereof.

Experimental data may come with different angular vectors, therefore a template is required and the data re-binned to this template. Outliers, defined either as “unlikely given all data”, i.e. outside a consensus distribution, or “non-informative given all data”, i.e. those with large error estimates, may be removed. The combinde data is provided as an output of datcombine.

Running datcombine

Usage:

$ datcombine [OPTIONS] <TEMPLATE> <SASDATA(S)>

OPTIONS known by DATCOMBINE are described in next section, the required TEMPLATE and DATAFILE arguments in the section on input files.

Command-Line Arguments and Options

DATCOMBINE requires the following command line arguments:

Argument Description
TEMPLATE Angular grid template
DATAFILE(S) Data files to combine

Absolute as well as relative paths to data files are accepted. Up to one of the input files may also be given as ‘-‘, in this case input is read from stdin instead of a file.

DATCOMBINE recognizes following command-line options:

Short option Long option Description  
  --smin=<S> Minimum scattering angle for adjust (default: 0.0)  
  --smax=<S> Maximum scattering angle for adjust (default: unlimited)  
  --disable-filters Do not apply any of the available filters  
  --error-filter=<y n> Discard data points with large/uninformative errors (default: yes)
  --outlier-filter=<y n> Discard intensity outliers with median-filter (default: yes)
  --verbose Print progress information to stdout  
-o --output=<FILE> Specify a FILE where to write the combined data to, the FILE may contain relative or absolute path components. By default the result is written to stdout.  
-v --version Print version information and exit.  
-h --help Print a summary of arguments, options, and exit.  

datcombine input files

DATCOMBINE expects experimental SAS data (.dat) files.

All data has to be scaled to the same angular units (inv. Angstrom or inv. nanometer). For the template file, a single column of angular values in is required. The angular units have to match the experimental data.

datcombine output files

DATCOMBINE writes experimental SAS data (.dat) file, where the inputs have been combined into a single consensus data set.