Chimie Théorique » QMX

from ase.utils import rotate, irotate

def test(xyz):

    a = rotate(xyz)

    ixyz = '%sx,%sy,%sz' % irotate(a)

    a2 = rotate(ixyz)

    print xyz

    print ixyz

    #print np.around(a-a2, 5)

    assert abs(a-a2).max() < 1e-10

test('10z')

test('155x,43y,190z')

test('55x,90y,190z')

test('180x,-90y,45z')

test('-180y')

test('40z,50x')