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.
- Return type: