[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
> >>
> > _______________________________________________
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> > 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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>
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