shnitsel.core.datasheet

Submodules

Classes

Datasheet

Package Contents

class Datasheet(frames=None, *, path=None, copy_data=None, spectra_times=None, col_state=None, col_inter=None)
Parameters:
frames = None
can
spectra_times: list[int | float] | numpy.ndarray | None
charge: int = 0
structure_skeletal: bool = False
name: str = ''
_copy_data(old)
Parameters:

old (Self)

property per_state
property inter_state
property pops
property delta_E
property fosc_time
property spectra
property spectra_groups
property spectra_ground
property spectra_excited
property noodle
property hops
property structure_atXYZ
property mol
property mol_skeletal
property smiles
property inchi
calc_all()
plot_per_state_histograms(fig=None)
Parameters:

fig (matplotlib.figure.Figure | None)

plot_timeplots(fig=None)
Parameters:

fig (matplotlib.figure.Figure | None)

plot_separated_spectra_and_hists(fig=None)
Parameters:

fig (matplotlib.figure.Figure | None)

plot_separated_spectra_and_hists_groundstate(fig=None, scmap=plt.get_cmap('turbo'))
Parameters:

fig (matplotlib.figure.Figure | None)

plot_nacs_histograms(fig=None)
Parameters:

fig (matplotlib.figure.Figure | None)

plot_noodle(fig=None)
Parameters:

fig (matplotlib.figure.Figure | None)

plot_structure(fig=None)
Parameters:

fig (matplotlib.figure.Figure | None)

static get_subfigures(include_per_state_hist=False, borders=False)
Parameters:

  • include_per_state_hist (bool)

  • borders (bool)

plot(include_per_state_hist=False, borders=False, consitent_lettering=True)
Parameters:

  • include_per_state_hist (bool)

  • borders (bool)

  • consitent_lettering (bool)

_test_subfigures(include_per_state_hist=False, borders=False)
Parameters:

  • include_per_state_hist (bool)

  • borders (bool)