[phenixbb] Enabling kicked maps...

Schubert, Carsten [PRDUS] CSCHUBER at its.jnj.com
Fri Aug 7 07:43:32 PDT 2009


Ran into this last week too... You need to change the labels to
2FOFCWT_K and PH2FOFCWT_K

I hope Pavel is realizing that the current way is not optimal and is
changing the code to make it less error prone.

Cheers,

	Carsten


> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org [mailto:phenixbb-
> bounces at phenix-online.org] On Behalf Of Francis E Reyes
> Sent: Friday, August 07, 2009 10:28 AM
> To: PHENIX user mailing list
> Subject: [phenixbb] Enabling kicked maps...
> 
> I changed my refine def file to read:
>      map {
>        mtz_label_amplitudes = "2FOFCWT"
>        mtz_label_phases = "PH2FOFCWT"
>        likelihood_weighted = True
>        obs_factor = 2
>        calc_factor = 1
>        kicked = True
>        fill_missing_f_obs_with_weighted_f_model = True
>      }
> 
> 
> and I get the error:
> 
> 
> n_use            =  1159
> n_use_u_iso      =  1159
> n_use_u_aniso    =  1141
> n_grad_site      =  0
> n_grad_u_iso     =  0
> n_grad_u_aniso   =  1141
> n_grad_occupancy =  0
> n_grad_fp        =  0
> n_grad_fdp       =  0
> n_anisotropic_flag =  1141
> total number of scatterers =  1159
> 
> Sorry: Duplicate mtz_label_amplitudes:2FOFCWT
> 
> 
> at the end of refinement.
> Did I do something wrong?
> 
> thanks
> 
> FR
> 
> On Aug 6, 2009, at 4:13 PM, Pavel Afonine wrote:
> 
> > Hi Mark,
> >
> > thanks! Yes, I think so. I will add this to the documentation.
> >
> > Pavel.
> >
> >
> > On 8/6/09 3:08 PM, Dr. Mark Mayer wrote:
> >> Hi Pavel,
> >>
> >> It would be really nice if the Electron density maps section in the
> >> online docs for phenix.refine
> >>
> >> http://www.phenix-online.org/documentation/refinement.htm#anch70
> >>
> >> was updated to decribe all the different map options people have
> been
> >> asking about. Its much harder to find this info by digging through
> >> the Q&A on the bb.
> >>
> >> Mark
> >>
> > _______________________________________________
> > phenixbb mailing list
> > phenixbb at phenix-online.org
> > http://www.phenix-online.org/mailman/listinfo/phenixbb
> 
> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
> 
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> 
> 8AE2 F2F4 90F7 9640 28BC  686F 78FD 6669 67BA 8D5D
> 
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