def test_guess_angles(self): ag = self.u.atoms[:10] # Guess angles based on bond information guessed_angs = guess_angles(ag.bonds) # This gets a TG to write results back out in tuple of tuples formats dump_result = ag.angles.dump_contents() assert_equal(set(guessed_angs), set(dump_result))
def test_guess_angles_set(self): self.u.angles = guess_angles(self.u.bonds) assert_equal(len(self.u.angles), 6123)