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)
rot_arr = calc_rot_array(a,b,c,deg=True)
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,rot_arr)
imperfect.write_real_xyz(dir+'icosahedron.{0}.random.rot.xyz'.format(i))
convert(imperfect,'polyhedron',dir+'icosahedron.{0}.random.rot.txt'.format(i))
def create_basic_models():
lattice_param = 1
a = 30
b = 135
c = 45
rot_arr = calc_rot_array(a,b,c,deg=True)
perfect = icosahedron(lattice_param,save=True,filename='icosahedron.perfect.xyz')
convert(perfect,'prototype','icosahedron.perfect.txt')
sm = copy.deepcopy(perfect)
swap_atom(sm,2,3)
sm.write_real_xyz('icosahedron.perfect.swap.xyz')
convert(sm,'polyhedron','icosahedron.perfect.swap.txt')
rm = copy.deepcopy(perfect)
rotate(rm,rot_arr)
rm.write_real_xyz('icosahedron.perfect.rot.xyz')
convert(rm,'polyhedron','icosahedron.perfect.rot.txt')
rm = copy.deepcopy(sm)
rotate(rm,rot_arr)
rm.write_real_xyz('icosahedron.perfect.swap.rot.xyz')
convert(rm,'polyhedron','icosahedron.perfect.swap.rot.txt')
imperfect = copy.deepcopy(perfect)
perturb_atom(imperfect,1,0.1,0)
imperfect.write_real_xyz('icosahedron.imperfect.xyz')
convert(imperfect,'prototype','icosahedron.imperfect.txt')
sim = copy.deepcopy(imperfect)
swap_atom(sim,2,3)
sim.write_real_xyz('icosahedron.imperfect.swap.xyz')
convert(sim,'polyhedron','icosahedron.imperfect.swap.txt')
rim = copy.deepcopy(imperfect)
rotate(rim,rot_arr)
rim.write_real_xyz('icosahedron.imperfect.rot.xyz')
convert(rim,'polyhedron','icosahedron.imperfect.rot.txt')
rim = copy.deepcopy(sim)
rotate(rim,rot_arr)
rim.write_real_xyz('icosahedron.imperfect.swap.rot.xyz')
convert(rim,'polyhedron','icosahedron.imperfect.swap.rot.txt')
