extract_cube.extract_properties#
- extract_cube.extract_properties(file)#
Extracts the information from a cube file. If a molecule is specified, the cube file will be added to the properties.
- Parameters:
file (str)
mol (molecule, optional) – The molecule to which the cube will be added
Outputs#
- voxel_originlist
the origin of the voxel
- voxel_matrixlist
the voxel matrix
- atomic_numberlist
the list of the atomic number
- atom_positionlist
the list of the position of the atoms
- cubendarray
the cube