def calc_grad_ext(F_ext, atom1, atom2): v1 = my.attr_val(atom1) v2 = my.attr_val(atom2) # vector = [v1[i]-v2[i] for i in range(3)] vector = [v2[i] - v1[i] for i in range(3)] norm = np.linalg.norm(vector) U = [x / norm for x in vector] g_ext = [F_ext * x for x in U] return g_ext
def flat_points(lists_points): L = [] for val in lists_points: x, y, z = my.attr_val(val) L.append(x) L.append(y) L.append(z) return L