[phenixbb] Problems with kicked maps in 1.4.3 or 1.4.4

[Schubert, Carsten [PRDUS]]

Thanks that solved it. This fix is not very intuitive and I suppose that the label duplication occurs internally, which really takes it out of the users hand, if they don't know the trick. Is this problem going to be addressed in future versions?

Cheers,

	Carsten


-----Original Message-----
From: phenixbb-bounces at phenix-online.org
[mailto:phenixbb-bounces at phenix-online.org]On Behalf Of Pavel Afonine
Sent: Thursday, March 19, 2009 4:13 PM
To: PHENIX user mailing list
Subject: Re: [phenixbb] Problems with kicked maps in 1.4.3 or 1.4.4


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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