chemcoord.xyz_functions.isclose

chemcoord.xyz_functions.isclose(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.isclose() for further explanation.
  • atol (float) – Relative tolerance for the numerical equality comparison look into numpy.isclose() for further explanation.
Returns:

Boolean array.

Return type:

numpy.ndarray