Python Molecule.rotated_about_z 예제들

예제 #1

파일: test_molecule.py 프로젝트: ecurtin2/quantized

def test_rotate():
    atom = Atom(H, 0, 2, 0)
    r = atom.rotation_matrix_to(x=4, y=0, z=0)
    rotated = atom.rotated(r)

    expected = Atom(H, 2, 0, 0)
    assert rotated == expected

    m = Molecule([atom])
    assert m.with_atom_aligned_to(atom, x=1.0, y=0.0, z=0.0) == Molecule([expected])
    assert m.rotated_about_z(np.pi / 2) == Molecule(atoms=[Atom(H, -2.0, 0.0, 0.0)])

예제 #2

파일: test_molecule.py 프로젝트: ecurtin2/quantized

def test_molecule_rotated_about_z():
    a1 = Atom(H, -1, 0, 100)
    a2 = Atom(H, 0, -1, 200)
    m = Molecule([a1, a2])
    expected = Molecule([Atom(H, 0, -1, 100), Atom(H, 1, 0, 200)])
    assert m.rotated_about_z(np.pi / 2) == expected