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