spectrum_broadening_output_file_writer

A module containing the writer for broadened spectra.

Summary

Classes:

SpectrumDataWriter

Class for writing a broadened spectrum to a file.

Reference

class SpectrumDataWriter(
filename: str | None = None,
mode: str | FileWritingMode = 'w',
export_files: Sequence[str] | None = None,
)[source]

Bases: AnalysisDataWriter

Class for writing a broadened spectrum to a file.

Each row contains one grid point and the broadened intensity at that grid point in the legacy '%8.4f    %16.12e' format of build_spectrum.sh.

Parameters:

  • filename (str | None, optional) – The filename to write to. If None, the output is printed to stdout, by default None.

  • mode (str | FileWritingMode, optional) – The writing mode, by default “w”.

  • export_files (Sequence[str] | None, optional) – Additional output filenames, by default None.

write(
data: tuple[Np1DNumberArray, Np1DNumberArray],
) → None[source]

Writes the broadened spectrum to the file.

Parameters:

data (Tuple[Np1DNumberArray, Np1DNumberArray]) – The wavenumber grid and the broadened intensities as returned by broaden().

header = '# PQAnalysis: Broadened spectrum\n# FIELDS wavenumber intensity\n# SYMBOLS ν̃ I(ν̃)\n# UNITS cm⁻¹ input-dependent'
schema: AnalysisSchema = AnalysisSchema(title='Broadened spectrum', columns=(AnalysisColumn(field='wavenumber', symbol='ν̃', unit='cm⁻¹'), AnalysisColumn(field='intensity', symbol='I(ν̃)', unit='input-dependent')), plot=AnalysisPlotPreset(x_field='wavenumber', y_fields=('intensity',), x_label='Wavenumber [cm\\S-1\\N]', y_label='Intensity', legends=('Intensity',)))