mlchem.chem.calculator.tools.calc_shape_descriptors_from_gyration_tensor

calc_shape_descriptors_from_gyration_tensor(gyration_tensor: ndarray) → dict

Calculate shape descriptors from a 3x3 gyration tensor.

Parameters:

gyration_tensor (np.ndarray) – A 3x3 gyration tensor.

Returns:

A dictionary containing: - ‘moments_of_inertia’ - ‘principal_axes’ - ‘asphericity’ - ‘acylindricity’ - ‘relative_shape_anisotropy’

Return type:

dict

Examples

>>> tensor = calc_gyration_tensor(np.random.rand(5, 3))
>>> calc_shape_descriptors_from_gyration_tensor(tensor)