Self-rotation Function

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.

self_rf.inp 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 ( $\psi$ =90, $\phi$ =0, $\kappa$ =180). This twofold element is visible in the contour plot shown in Fig. 19.2 as well:

**Figure 19.2:** Self-rotation function.
$\begin{figure}{\epsfxsize =300pt \noindent\epsffile{xtalmr___self_rf.eps} }\end{figure}$

Xplor-NIH 2023-11-10