build_spectrum

Command Line Tool for Broadening Stick Spectra

This command line tool can be used to broaden a stick spectrum (a two-column file with wavenumbers in cm^-1 and intensities) with a Gaussian (or Lorentzian) kernel on a regular wavenumber grid.

The broadening uses the peak-height convention, i.e. the broadened profile of a single stick reaches exactly the stick intensity at the stick position and no area normalization is applied. The default Gaussian exponent alpha of 0.0025 cm^-2 corresponds to a full width at half maximum of about 33.3 cm^-1. Alternatively, the width can be given directly as a full width at half maximum via –fwhm.

Summary

Classes:

BuildSpectrumCLI

Command Line Tool for Broadening Stick Spectra

Functions:

main	Main function of the build_spectrum command line tool, which is basically just a wrapper for the build_spectrum function.

Reference

class BuildSpectrumCLI

Bases: CLIBase

Command Line Tool for Broadening Stick Spectra

classmethod add_arguments(

parser: _ArgumentParser,

) → None

Adds the arguments to the parser.

Parameters:

parser (_ArgumentParser) – The parser to which the arguments should be added.

classmethod program_name() → str

Returns the name of the program.

Returns:

The name of the program.

Return type:

str

classmethod run(args)

Runs the command line tool.

Parameters:

args (argparse.Namespace) – The arguments parsed by the parser.

main()

Main function of the build_spectrum command line tool, which is basically just a wrapper for the build_spectrum function. For more information on the build_spectrum function please visit PQAnalysis.analysis.spectrum_broadening.api.build_spectrum().