chemcoord.xyz_functions.allclose
- chemcoord.xyz_functions.allclose(a, b, align=False, rtol=1e-05, atol=1e-08)[source]
Compare two molecules for numerical equality.
- Parameters:
a (Cartesian) – First molecule.
b (Cartesian) – Second molecule.
align (bool) – If True, a and b are prealigned along their principal axes of inertia and moved to their barycenters before comparing.
rtol (float) – Relative tolerance for the numerical equality comparison (see
numpy.allclose).atol (float) – Absolute tolerance for the numerical equality comparison (see
numpy.allclose).
- Returns:
True if all coordinates are close, False otherwise.
- Return type: