md.data.IRSpectrum

class md.data.IRSpectrum(data: HDF5Loader, resolution: int = 4096, dipole_moment_handle: str = 'dipole_moment')[source]

Compute infrared spectra from a molecular dynamics HDF5 dataset. This class requires the dipole moments to be present in the HDF5 dataset.

Parameters:

data (schnetpack.md.utils.HDF5Loader) – Loaded dataset.
resolution (int, optional) – Resolution used when computing the spectrum. Indicates how many time lags are considered in the autocorrelation function is used.
dipole_moment_handle (str, optional) – Indentifier used for extracting dipole data.