scaffold.py 文件源码

def d2_at_Z(self, z=15.0):
        def is_z(ax):
            for axis in np.array([[z,0,0],[0,z,0],[0,0,z]]):
                if np.array_equal(ax, axis):
                    return True
            return False

        if is_z(self._lattice[0]):
            self.swap_axis((2,1,0))
            return None
        elif is_z(self._lattice[1]):
            self.swap_axis((0,2,1))
            return None
        else:
            # print("DO NOTHING...")
            return None