Application programming interface (API)¶
Qt graphical user interface (GUI) to vibeplot.
- class QVibePlot.QVibeplot¶
vibeplot graphical user interface.
- setWindowTitle(text='')¶
Write QVibeplot in the window title.
- loadFile(filename=None, inFormat=None)¶
Use Open Babel to load a molecule from a file.
- saveSpectrum()¶
Save the broadened spectrum to file.
Classes used to generate the plots using matplotlib.
- class vibeplot.plotter.AtomText(x, y, text, index, color, **kwargs)¶
Extend matplotlib.Text with set_black_labels and show_index.
- set_black_labels(black=True)¶
Draw all atom labels black.
- show_index(show=True)¶
Show atom index.
- class vibeplot.plotter.MoleculePlotter(axes)¶
Draw molecule and vibration.
Parameters: axes (matplotlib.Axes) – axes to draw on. - oop_curve_type¶
Use either 3- or 4-points bezier to represent bond torsion.
- bond_colors¶
tuple
Two matplotlib colors.
- arc_colors¶
tuple
Two matplotlib colors.
- oop_colors¶
tuple
Two matplotlib colors.
- molecule¶
ob.OBMol
The molecule to draw.
- clear()¶
Clear the axes.
- set_molecule(molecule)¶
Set molecule data for this plot.
- draw_molecule(padding=0.3, lw=1.0, fontsize=12.0)¶
Draw molecule on the axes.
- draw_vibration(row, bl_filter, angle_filter, torsion_filter)¶
Draw vibration on the axes.
- show_atom_index(show=True)¶
Show or hide atom indexes.
- set_black_labels(black=True)¶
Colored or black atom labels
- set_fontsize(fontsize)¶
Set the font size for the atom labels.
- set_linewidth(linewidth)¶
Set the linewidth used for the skeleton.
- class vibeplot.plotter.SpectrumPlotter(axes)¶
Draw spectrum.
Parameters: axes (matplotlib.axes) – axes to draw on. - clear()¶
Clear the axes.
- draw_spectrum()¶
Draw spectrum on the axes.
- set_vibration(freq)¶
Select vibration at freq.
- set_fwhm(fwhm)¶
Broaden spectrum with full width at half maximum fwhm.
- set_broadening_function(function_name)¶
Broaden spectrum with a lorentzian or a gaussian function, or none.
- save_spectrum(filename)¶
Save broadened spectrum to file.