density.py File Reference

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Namespaces
	density

Constant Groups
	density

Functions
def	density.draw_atoms

Variables
tuple	density.parser = ArgumentParser()
tuple	density.args = parser.parse_args()
string	density.output_dir = "tmp"
tuple	density.density_file_name = os.path.join(args.results_path, "density.h5")
tuple	density.atoms_data_file = h5py.File(join(args.results_path, "results.h5"))
tuple	density.atom_meta = atoms_data_file.get("atomMeta")
tuple	density.atoms = atoms_data_file.get("state")
tuple	density.density_file = h5py.File(density_file_name)
tuple	density.data = density_file.get("dataset")
tuple	density.n_electrons = draw_atoms(atoms, atom_meta)
tuple	density.data_max_min_diff = (data.max() - data.min())
	density.contours = args.contours
tuple	density.iso = mlab.contour3d(X, Y, Z, data, vmin=contours[0], vmax=contours[-1], opacity=0.1013, contours=contours, colormap="GnBu", line_width=0.1)