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

      
_______________________________________________
phenixbb mailing list
[email protected]
http://www.phenix-online.org/mailman/listinfo/phenixbb
    

---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder

gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D

8AE2 F2F4 90F7 9640 28BC  686F 78FD 6669 67BA 8D5D

_______________________________________________
phenixbb mailing list
[email protected]
http://www.phenix-online.org/mailman/listinfo/phenixbb