crystal.py 文件源码

def calculate_cut_off(self):
        """
        Calculate cut-off radius as Rc = L/2 from a given MOF object.
        """
        width_a = self.ucv / (self.uc_size[1] * self.uc_size[2] / math.sin(math.radians(self.uc_angle[0])))
        width_b = self.ucv / (self.uc_size[0] * self.uc_size[2] / math.sin(math.radians(self.uc_angle[1])))
        width_c = self.ucv / (self.uc_size[0] * self.uc_size[1] / math.sin(math.radians(self.uc_angle[2])))
        self.cut_off = min(width_a / 2, width_b / 2, width_c / 2)