[phenixbb] Problems with kicked maps in 1.4.3 or 1.4.4

Schubert, Carsten [PRDUS] CSCHUBER at its.jnj.com
Thu Mar 19 13:05:33 PDT 2009


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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