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The Rotation Function Listing
The following is an example of the
LIST file that enumerates the highest grid points after the
cluster analysis:
! index, theta1, theta2, theta3, RF-function (EPSIlon= 0.25)
1 20.765 70.000 253.448 1.2082
6 35.554 75.000 68.657 1.1648
7 9.555 67.500 257.055 1.1507
8 34.519 75.000 249.691 1.1493
9 14.460 70.000 75.923 1.1466
10 344.274 65.000 87.131 1.1465
The first number is the order of the grid point; i.e., 1 is the
highest grid point and 6 is the 6th-highest grid point. In this
case, the cluster analysis has determined that grid points 2, 3, 4, and 5
are close to the first point, and thus they do not appear in this list.
The second, third, and fourth numbers are the angular parameters
according to the selected sampling scheme. The fifth number is the
value of the rotation function. Note that the cluster analysis
maps the angular parameters into an asymmetric unit of the rotation
function, thus removing symmetry-related redundancies.
Xplor-NIH 2025-03-21