[phenixbb] tls definitions

PhilEvans pre at mrc-lmb.cam.ac.uk
Tue Apr 1 06:25:32 PDT 2008


Ah that's it: I was thinking of it as wanting all those chains in the  
group, rather than as a selection

thanks a lot
Phil


On 1 Apr 2008, at 13:53, Schubert, Carsten [PRDUS] wrote:

> 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.
>>
>> _______________________________________________
>> phenixbb mailing list
>> phenixbb at phenix-online.org
>> http://www.phenix-online.org/mailman/listinfo/phenixbb
>>
>>
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://www.phenix-online.org/mailman/listinfo/phenixbb




More information about the phenixbb mailing list