[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.
>>
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>>
>
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