molecule.write_cube

molecule.write_cube(cube, file_name, description='cube')

Writes a cube file of a 3D vector inside a folder called rgmol which will be located inside the folder containing the molecule.

Parameters:

• cube (ndarray) – The 3D vector to be stored in the cube file

• file_name (str) – The name of the file

• description (str) – Description of the file inside the cube file

Returns:

None – The cube file is written