[cctbxbb] set_use_u_iso and set_use_u_aniso

[Ralf W. Grosse-Kunstleve]

> > What are those methods of xray.scatterer for?
>
> And what are their relation to set_grad_u_iso and set_grad_u_aniso?

You can use any combination of u_iso and u_star (anisotropic). We had to make
this generalization to accomodate TLS refinement.
I.e. there are four combinations, use_u_iso/use_u_aniso false/false, true/false,
false/true, true/true.
The total Debye-Waller factor is the product dw_iso * dw_aniso. If use_u_iso is
false, dw_iso = 1, similarly dw_aniso = 1 if use_u_ansio is false.
Unfortunately I didn't find the time yet to eliminate the anisotropic_flag, which
is redundant. The main problem is that phaser needs to be changed in many places
in order to get rid of the flag.

The grad_u_iso and grad_u_ansio control the computation of the gradients. The flags
are independent of corresponding use flags.





__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com