crystal.py 文件源码

def uc_vectors(cls, uc_size, uc_angle):
        """
        Calculate unit cell vectors for given unit cell size and angles
        """
        a = uc_size[0]
        b = uc_size[1]
        c = uc_size[2]
        alpha = math.radians(uc_angle[0])
        beta = math.radians(uc_angle[1])
        gamma = math.radians(uc_angle[2])

        x_v = [a, 0, 0]
        y_v = [b * math.cos(gamma), b * math.sin(gamma), 0]
        z_v = [0.0] * 3
        z_v[0] = c * math.cos(beta)
        z_v[1] = (c * b * math.cos(alpha) - y_v[0] * z_v[0]) / y_v[1]
        z_v[2] = math.sqrt(c * c - z_v[0] * z_v[0] - z_v[1] * z_v[1])
        uc_vectors = [x_v, y_v, z_v]
        return uc_vectors