[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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