def create_randomized_model(num,dir=dir):
    lattice_param = 1
    perfect = icosahedron(lattice_param,save=True,filename='icosahedron.perfect.xyz')
    perfect.write(perfect.filename)
    return 0
    for i in range(num):
        print(i)
        a = random.uniform(0,360)
        b = random.uniform(0,360)
        c = random.uniform(0,360)
        #a = random.randrange(0,345,15)
        #b = random.randrange(0,345,15)
        #c = random.randrange(0,345,15)

        imperfect = copy.deepcopy(perfect)
        perturb_atom(imperfect,axis='all')
        #swap_atom(imperfect)
        imperfect.write_real_xyz(dir+'icosahedron.{0}.random.xyz'.format(i))
        convert(imperfect,'polyhedron',dir+'icosahedron.{0}.random.txt'.format(i))
        rotate(imperfect, a, b, c, degree=True)
        imperfect.write_real_xyz(dir+'icosahedron.{0}.random.rot.xyz'.format(i))
        convert(imperfect,'polyhedron',dir+'icosahedron.{0}.random.rot.txt'.format(i))
Exemple #2
0
 def rotate(self, array=None, alpha=None, beta=None, gamma=None, degree=True, invert=True):
     rotate_3d.rotate(self, array, alpha, beta, gamma, degree, invert)