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) –
- b (Cartesian) –
- align (bool) – 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
look into
numpy.allclose()
for further explanation. - atol (float) – Relative tolerance for the numerical equality comparison
look into
numpy.allclose()
for further explanation.
Returns: Return type: