def test4():
atoms = SWNTGenerator(10, 5, nz=2).atoms
atoms.assign_unique_ids()
atoms.update_attrs()
atoms.center_centroid()
print(atoms.centroid)
bond = atoms.get_atom(atoms.Natoms // 2).bonds[0]
print(bond)
print('bond.atoms.coords:\n{}'.format(bond.atoms.coords))
bond_centroid = bond.centroid
print('bond.centroid: {}'.format(bond.centroid))
rot_axis = Vector(p0=[0, 0, bond_centroid.z], p=bond_centroid.p)
bond.rotate(angle=np.pi/2, axis=rot_axis)
print(bond)
print('bond.atoms.coords:\n{}'.format(bond.atoms.coords))
assert_true(np.allclose(bond_centroid, bond.centroid))
def test4():
atoms = SWNTGenerator(10, 5, nz=2).atoms
atoms.assign_unique_ids()
atoms.update_attrs()
atoms.center_centroid()
print(atoms.centroid)
bond = atoms.get_atom(atoms.Natoms // 2).bonds[0]
print(bond)
print("bond.atoms.coords:\n{}".format(bond.atoms.coords))
bond_centroid = bond.centroid
print("bond.centroid: {}".format(bond.centroid))
rot_axis = Vector(p0=[0, 0, bond_centroid.z], p=bond_centroid.p)
bond.rotate(angle=np.pi / 2, axis=rot_axis)
print(bond)
print("bond.atoms.coords:\n{}".format(bond.atoms.coords))
assert_true(np.allclose(bond_centroid, bond.centroid))
def test3():
atoms = SWNTGenerator(n=20, m=0, nz=2).atoms
assert_equal(atoms.Natoms, 160)
atoms.assign_unique_ids()
atoms.update_attrs()
print(np.degrees(atoms.bonds.mean_length))
print(np.degrees(atoms.bonds.mean_angle))
atom0 = atoms[0]
atom0bonds = atom0.bonds
print('atom0: {}'.format(atom0))
print('atom0.r: {}'.format(atom0.r))
for NN in atom0.NN:
print('NN.r: {}'.format(NN.r))
print(atom0bonds.atoms.Natoms)
print(atom0bonds.atoms.CM)
print('atoms.bonds.Nbonds: {}'.format(atoms.bonds.Nbonds))
print('atoms.bonds.atoms.Natoms: {}'.format(atoms.bonds.atoms.Natoms))
def test3():
atoms = SWNTGenerator(n=20, m=0, nz=2).atoms
assert_equal(atoms.Natoms, 160)
atoms.assign_unique_ids()
atoms.update_attrs()
print(np.degrees(atoms.bonds.mean_length))
print(np.degrees(atoms.bonds.mean_angle))
atom0 = atoms[0]
atom0bonds = atom0.bonds
print("atom0: {}".format(atom0))
print("atom0.r: {}".format(atom0.r))
for NN in atom0.NN:
print("NN.r: {}".format(NN.r))
print(atom0bonds.atoms.Natoms)
print(atom0bonds.atoms.CM)
print("atoms.bonds.Nbonds: {}".format(atoms.bonds.Nbonds))
print("atoms.bonds.atoms.Natoms: {}".format(atoms.bonds.atoms.Natoms))
def test2():
atoms = SWNTGenerator(n=10, m=10, nz=3).atoms
atoms.assign_unique_ids()
atoms.update_attrs()
def test2():
atoms = SWNTGenerator(n=10, m=10, nz=3).atoms
atoms.assign_unique_ids()
atoms.update_attrs()
