[phenixbb] Problems with kicked maps in 1.4.3 or 1.4.4

[Pavel Afonine]

Hi Carsten,

sorry for the problem.

in the scope where you say "kicked=true" do not forget to change the MTZ 
labels by, for example, appending a "_kicked" string. For example:

(...)

map {
      mtz_label_amplitudes = "2FOFCWT_kicked"
      mtz_label_phases = "PH2FOFCWT_kicked"
      likelihood_weighted = True
      obs_factor = 2
      calc_factor = 1
      kicked = True
      fill_missing_f_obs_with_weighted_f_model = True
    }


(...)

Otherwise it is conflicting with the default maps that have the same MTZ 
labels.

This problem was reported a couple of weeks ago and the above suggestion 
fixed it.

Pavel.




On 3/19/09 1:05 PM, Schubert, Carsten [PRDUS] wrote:
> Hi Pavel,
>
> I am having some problems with kicked maps. The job fails with a cryptic message: "Sorry Duplicate mtz_label_amplitudes: 2FOFCWT" and nothing gets written
> I noticed this in 1.4.3 a couple of days ago,  just upgraded to 1.4.4, same problem. Running the same job w/o kicked maps enabled runs fine. 
>
> Any ideas?
>
> Cheers,
>
> 	Carsten
>
>
>
> Here is a snipped of the .def file.
>
>   output {
>     prefix = "Prim_105_D6"
>     serial = 4
>     serial_format = "%03d"
>     write_eff_file = True
>     write_geo_file = False
>     write_def_file = True
>     export_final_f_model = mtz cns
>     write_maps = True
>     write_map_coefficients = True
>   }
>   electron_density_maps {
>     map_format = *xplor
>     map_coefficients_format = *mtz phs
>     suppress = None
>     map {
>       mtz_label_amplitudes = None
>       mtz_label_phases = None
>       likelihood_weighted = None
>       obs_factor = None
>       calc_factor = None
>       kicked = False
>       fill_missing_f_obs_with_weighted_f_model = True
>     }
>     map {
>       mtz_label_amplitudes = "2FOFCWT_no_fill"
>       mtz_label_phases = "PH2FOFCWT_no_fill"
>       likelihood_weighted = True
>       obs_factor = 2
>       calc_factor = 1
>       kicked = False
>       fill_missing_f_obs_with_weighted_f_model = False
>     }
>     map {
>       mtz_label_amplitudes = "FOFCWT_no_fill"
>       mtz_label_phases = "PHFOFCWT_no_fill"
>       likelihood_weighted = True
>       obs_factor = 1
>       calc_factor = 1
>       kicked = False
>       fill_missing_f_obs_with_weighted_f_model = False
>     }
>     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
>     }
>     map {
>       mtz_label_amplitudes = "FOFCWT"
>       mtz_label_phases = "PHFOFCWT"
>       likelihood_weighted = True
>       obs_factor = 1
>       calc_factor = 1
>       kicked = True
>       fill_missing_f_obs_with_weighted_f_model = True
>     }
>     anomalous_difference_map {
>       mtz_label_amplitudes = "ANOM"
>       mtz_label_phases = "PHANOM"
>     }
>     grid_resolution_factor = 0.25
>     region = *selection cell
>     atom_selection = None
>     atom_selection_buffer = 3
>     apply_sigma_scaling = True
>     apply_volume_scaling = False
>   }
>
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