api
API functions for spectrum broadening.
Summary
Functions:
Broaden a two-column stick spectrum file and write the result. |
Reference
- build_spectrum(
- input_file: str,
- output: str | None = None,
- alpha: PositiveReal | None = None,
- fwhm: PositiveReal | None = None,
- wavenumber_min: Real = 10.0,
- wavenumber_max: Real = 4000.0,
- wavenumber_step: PositiveReal = 0.25,
- kernel: str = 'gaussian',
- mode: str | FileWritingMode = 'w',
Broaden a two-column stick spectrum file and write the result.
Reads a stick spectrum (wavenumber in cm^-1, intensity), broadens it on a regular wavenumber grid using the peak-height convention and writes one
'%8.4f %16.12e'row per grid point. This is a port of the legacybuild_spectrum.shawk implementation.- Parameters:
input_file (str) – The two-column stick spectrum file to read.
output (str | None, optional) – The output file. If None, the output is printed to stdout, by default None.
alpha (PositiveReal | None, optional) – The Gaussian exponent alpha in cm^-2. Mutually exclusive with fwhm, by default None, which corresponds to 0.0025 cm^-2 if fwhm is not given either.
fwhm (PositiveReal | None, optional) – The full width at half maximum in cm^-1 as an alternative way to specify the broadening width. Mutually exclusive with alpha, by default None.
wavenumber_min (Real, optional) – The first grid point in cm^-1, by default 10.0.
wavenumber_max (Real, optional) – The exclusive upper bound of the grid in cm^-1, by default 4000.0.
wavenumber_step (PositiveReal, optional) – The grid spacing in cm^-1, by default 0.25.
kernel (str, optional) – The broadening kernel, either
gaussianorlorentzian, by defaultgaussian.mode (str | FileWritingMode, optional) – The writing mode of the output file, by default “w”.
- Returns:
The wavenumber grid and the broadened intensities.
- Return type:
Tuple[Np1DNumberArray, Np1DNumberArray]
- Raises:
SpectrumBroadeningError – If both alpha and fwhm are specified.