The Rotation Function Output File

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The Rotation Function Output File

The following example file contains a complete rotation function. It is written as a Mathematica script file. The 3-dimensional matrix is written in ( $\theta_2$ , $\theta_3$ , $\theta_1$ ), ( $\theta_2$ , $\theta_-$ , $\theta_+$ ), and ( $\phi$ , $\kappa$ , $\psi$ ) levels for Eulerian angles, Lattman's angles, and spherical polar angles, respectively.

  
 (* Rotation Function *)
   rnumber=    393;
   rave=  0.032;
   rsigma=  0.048;
   rmax=  0.221;
   rmin= -0.075;
 var={ "theta2", "theta-", "theta+" };
 min={    0.00000 ,    0.00000 ,    0.00000 };
 max={   90.00000 ,  720.00000 ,  360.00000 };
 rf={
 {
 {
     1,    2
 },
 { 
     3,    4
 }
 },
 {
 {   3,    5
 },
 {   6,    7
 }
 }
 };

The values specified are the number of grid points (rnumber), the average of the rotation function (rave), $\sigma$ (rsigma), maximum (rmax), and minimum (rmin) of the rotation function, the meaning of the three dimensions of the matrix RF (var), and the minimum and maximum values of the three angular parameters. The rotation function itself is specified as a Mathematica list. Note that the size of the $\theta_-$ , $\theta_+$ sections may vary with different choices of $\theta_2$ . (The use of this file by Mathematica is described in Section 19.4.)

Xplor-NIH 2024-09-13