Subsections
The double rotor model consists of two standard rotations, the first about the x-axis and the second about the y-axis.
Hence the frame order matrix is simply the integration over both torsion angles of the Kronecker product of the product of the Rx and Ry rotation matrices, divided by the surface area normalisation factor.
Figure 16.27:
The double rotor model simulated and calculated in-frame
Daeg(1) frame order matrix elements.
In these plots,
θX corresponds to the torsion half-angle
σmax, 1 and
θY to the torsion half-angle
σmax, 2.
When the half-angle is not varied, the angle is fixed to either
σmax, 1 = π/4 or
σmax, 2 = 3π/8.
Frame order matrix values have been calculated every 10 degrees.
|
Figure 16.28:
The double rotor model simulated and calculated in-frame
Daeg(2) frame order matrix elements.
In these plots,
θX corresponds to the torsion half-angle
σmax, 1 and
θY to the torsion half-angle
σmax, 2.
When the half-angle is not varied, the angle is fixed to either
σmax, 1 = π/4 or
σmax, 2 = 3π/8.
Frame order matrix values have been calculated every 10 degrees.
|
Figure 16.29:
The double rotor model simulated and calculated out-of-frame
Daeg(1) frame order matrix elements.
In these plots,
θX corresponds to the torsion half-angle
σmax, 1 and
θY to the torsion half-angle
σmax, 2.
When the half-angle is not varied, the angle is fixed to either
σmax, 1 = π/4 or
σmax, 2 = 3π/8.
Frame order matrix values have been calculated every 10 degrees.
|
Figure 16.30:
The double rotor model simulated and calculated out-of-frame
Daeg(2) frame order matrix elements.
In these plots,
θX corresponds to the torsion half-angle
σmax, 1 and
θY to the torsion half-angle
σmax, 2.
When the half-angle is not varied, the angle is fixed to either
σmax, 1 = π/4 or
σmax, 2 = 3π/8.
Frame order matrix values have been calculated every 10 degrees.
|
The individual rotations are
The full rotation is then
Double rotor frame order matrix
The frame order matrix is
Daeg(n) |
=  R(σ1, σ2)⊗n dS dS, |
(16.68) |
|
=   R(σ1, σ2)⊗n dσmax, 1 dσmax, 2 dS. |
(16.69) |
The surface normalisation factor is
The un-normalised 1 degress frame order matrix with tensor rank-2 is
After normalisation, the full frame order matrix is
Daeg(1) = . |
(16.72) |
The 2 degree frame order matrix with tensor rank-4 consists of the following elements, using Kronecker product double indices from 0 to 8
The frame order matrix element simulation script from Section 16.2, page
was used to compare the implementation of equations 16.72 and 16.73 above.
Frame order matrix
Daeg(1) and
Daeg(2) values were both simulated and calculated, both within and out of the motional eigenframe.
The in-frame
Daeg(1) values are shown in figure 16.27 and
Daeg(2) in figure 16.28.
The out-of-frame
Daeg(1) values are shown in figure 16.29 and
Daeg(2) in figure 16.30.
The relax user manual (PDF), created 2024-06-08.