Simulation of the frame order models

To validate the derived frame order matrix equations for the models, the real frame order matrix values for a given parameter set can be simulated. The following script was used for simulating the isotropic cone and pseudo-ellipse frame order matrices. As the other models are parametric restrictions of these two models, the simpler models were not simulated. The script allows for both an `in_frame' and `out_of_frame' or `axis2_1_3' mode to observe the components both within the motional eigenframe and in a rotated frame. The value of VAR can be set to `ISO' for selecting the isotropic cone θ parameter to vary, or `X', `Y', or `Z' to vary the pseudo-ellipse θx, θy, and σmax parameters respectively.

frame_order/inf_frame_order.py

The relax user manual (PDF), created 2016-10-28.