[phenixbb] tls definitions

[Partha Chakrabarti]

Hi Phil,

In the documentation, they say it is a current limitation that:

"TLS and individual anisotropic ADP cannot be refined at once for the
same group"
http://www.phenix-online.org/documentation/refinement.htm

Don't know if the cci-apps version is different.

Regards, Partha


On Tue, Apr 1, 2008 at 1:43 PM, PhilEvans <pre at mrc-lmb.cam.ac.uk> wrote:
>
>  Sorry if this has been answered before, but I've only just joined this
>  BB
>
>  In phenix.refine, I'm trying to make TLS groups consisting of multiple
>  chains, eg
>
>  refinement.refine {
>      strategy=individual_sites+tls+individual_adp
>      adp {
>      tls="chain A and chain B and chain Z"
>      tls="chain C and chain D and chain Y"
>      }
>  }
>
>  but it doesn't work: what should I do?
>
>  Phil
>
>  ================== Extract refinement strategy and selections
>  =================
>
>  individual_sites       = True
>  rigid_body             = False
>  individual_adp         = True
>  group_adp              = False
>  tls                    = True
>  individual_occupancies = False
>  group_occupancies      = False
>  group_anomalous        = False
>  size = 1356
>
>  n_use            =  1356
>  n_use_u_iso      =  1356
>  n_use_u_aniso    =  0
>  n_grad_site      =  0
>  n_grad_u_iso     =  0
>  n_grad_u_aniso   =  0
>  n_grad_occupancy =  0
>  n_grad_fp        =  0
>  n_grad_fdp       =  0
>  n_anisotropic_flag =  0
>  total number of scatterers =  1356
>  Sorry:
>  Empty selection in adp_tls selection.
>
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