The following file performs a self-rotation function. Note that all crystallographic symmetry operators of the space group have to be specified without the translational part.
X-PLOR produced the following list of highest rotation function peaks:
! index, psi, phi, kappa, RF-function ( 0.35)
1 0.000 0.000 180.000 4.9837
123 90.000 0.000 180.000 4.4721
1399 174.000 0.000 170.000 2.5059
1481 90.000 84.000 170.000 2.4751
1492 6.000 0.000 170.000 2.4690
...
cleary indicating the presence of a non-crystallographic symmetry
twofold element
at (
=90, 
=0, 
=180). This twofold element
is visible in the contour plot shown in Fig.
17.2 as well:
Figure 17.2: Self-rotation function.