test_orient

optking.dimerfrag.test_orient(NA, NB, printInfo=False, randomSeed=None)

Test the orient_fragment function to see if pre-determined target # coordinate values can be met. Technically, this only tests consistency # within the class, i.e., whether computed values of the interfragment # coordinates match the target ones. The point of this function is also # to ensure the code is robust for fragments with fewer than 3 reference atoms # (such as atoms, diatomics, linear molecules) and for variable weights # NA = number of atoms in mythical fragment A. # NB = number of atoms in mythical fragment B. # Geometry is chosen at random. # For each fragment, 1,2,or 3 random atoms is chosento define reference points. # Does not test a linear polyatomic at present.