[phenixbb] tls definitions

Schubert, Carsten [PRDUS] CSCHUBER at prdus.jnj.com
Tue Apr 1 05:53:45 PDT 2008


Phil:

You probably don't have atoms which satisfy the condition of being simultaneously in chains A, B and Z. Try 
tls="chain A or chain B or chain Z"
that should do the trick

Cheers,

	Carsten


> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org
> [mailto:phenixbb-bounces at phenix-online.org]On Behalf Of PhilEvans
> Sent: Tuesday, April 01, 2008 8:44 AM
> To: phenixbb at phenix-online.org
> Subject: [phenixbb] tls definitions
> 
> 
> 
> 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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> 




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