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Hi Carsten,<br>
<br>
I'm adding it into my to-do list, so it will be addressed in future
versions.<br>
<br>
Pavel.<br>
<br>
<br>
On 3/20/09 10:19 AM, Schubert, Carsten [PRDUS] wrote:
<blockquote
cite="mid:889E20E3723D0C45A493DA5DA87D854E03413CEC@JNJUSRAGMS02.na.jnj.com"
type="cite">
<pre wrap="">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: <a class="moz-txt-link-abbreviated" href="mailto:phenixbb-bounces@phenix-online.org">phenixbb-bounces@phenix-online.org</a>
[<a class="moz-txt-link-freetext" href="mailto:phenixbb-bounces@phenix-online.org">mailto:phenixbb-bounces@phenix-online.org</a>]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:
</pre>
<blockquote type="cite">
<pre wrap="">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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