[phenixbb] Enabling kicked maps...

[Pavel Afonine]

Hi Francis,

yes, you need to re-name the labels too, for example:

mtz_label_amplitudes = "2FOFCWT_kick"
mtz_label_phases = "PH2FOFCWT_kick"

pheni.refine writes the map with 2FOFCWT coefficients by default, and 
below you specified another additional map with the same coefficients, 
so there is a conflict.

I know it is annoying and several people faced this problem before, so I 
will make this automatic in the future.

Pavel.



On 8/7/09 7:27 AM, Francis E Reyes wrote:
> 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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>>     
>
> ---------------------------------------------
> Francis Reyes M.Sc.
> 215 UCB
> University of Colorado at Boulder
>
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