Dear Edward,
I have encountered strange behavior with the initialization of the
diffusion tensor. I ran the first round of iterations, ending up with
the following oblate tensor:
===============================
Alternate parameters {tm, Dratio, theta, phi}.
tm (s): 9.486979075650368e-09
Dratio: 0.6141733435119592
theta (rad): 3.64621046835412
phi (rad): 1.9625997908540063
===============================
For the next round of model-free optimization, I have specified these
parameters manually:
===============================
diffusion_tensor.init((9.486979075650368e-09, 0.6141733435119592,
3.64621046835412, 1.9625997908540063), param_types=2,
spheroid_type='oblate', fixed=True)
===============================
Yet in this round the diffusion tensor was showing up with different
Theta and Phi angles:
===============================
Alternate parameters {tm, Dratio, theta, phi}.
tm (s): 9.486979075650368e-09
Dratio: 0.6141733435119593
theta (rad): 0.0636383778934639
phi (rad): 0.0342538282493545
===============================
I have generated pdbs of both tensors and they are not identical. Do
you have any suggestions what is causing this?
Thank you,
Vitaly
Tensor Euler angles