epyr.lineshapes.convspec

epyr.lineshapes.convspec(spectrum, step_size, width, derivative=0, alpha=1.0, phase=0.0)

Convolve spectrum with lineshape functions.

Applies broadening to stick spectra or other discrete data by convolution with Gaussian, Lorentzian, or pseudo-Voigt profiles.

Parameters:

spectrumarray

Input spectrum to convolve

step_sizefloat or array

Abscissa step size for each dimension

widthfloat or array

Full width at half maximum for lineshape

derivativeint or array, default=0

Derivative order (0=function, 1=first deriv, 2=second deriv)

alphafloat or array, default=1.0

Shape parameter (1=Gaussian, 0=Lorentzian, 0-1=pseudo-Voigt)

phasefloat or array, default=0.0

Phase (0=absorption, π/2=dispersion)

Returns:

array

Convolved spectrum with same shape as input

Examples:

>>> # Simple 1D convolution
>>> x = np.linspace(0, 100, 1000)
>>> stick_spec = np.zeros_like(x)
>>> stick_spec[500] = 1.0  # Delta peak at center
>>> broadened = convspec(stick_spec, 0.1, 2.0)  # Gaussian, FWHM=2
>>>
>>> # Lorentzian broadening
>>> lorentz = convspec(stick_spec, 0.1, 2.0, alpha=0.0)
>>>
>>> # First derivative
>>> deriv = convspec(stick_spec, 0.1, 2.0, derivative=1)