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Hi Francis,<br>
<br>
yes, you need to re-name the labels too, for example:<br>
<br>
mtz_label_amplitudes = "2FOFCWT_kick"<br>
mtz_label_phases = "PH2FOFCWT_kick"
<br>
<br>
pheni.refine writes the map with 2FOFCWT coefficients by default, and
below you specified another additional map with the same coefficients,
so there is a conflict.<br>
<br>
I know it is annoying and several people faced this problem before, so
I will make this automatic in the future.<br>
<br>
Pavel.<br>
<br>
<br>
<br>
On 8/7/09 7:27 AM, Francis E Reyes wrote:
<blockquote cite="mid:4549DECA-6A4E-42AC-9371-3A9FAB6DD002@colorado.edu"
type="cite">
<pre wrap="">I changed my refine def file to read:
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
}
and I get the error:
n_use = 1159
n_use_u_iso = 1159
n_use_u_aniso = 1141
n_grad_site = 0
n_grad_u_iso = 0
n_grad_u_aniso = 1141
n_grad_occupancy = 0
n_grad_fp = 0
n_grad_fdp = 0
n_anisotropic_flag = 1141
total number of scatterers = 1159
Sorry: Duplicate mtz_label_amplitudes:2FOFCWT
at the end of refinement.
Did I do something wrong?
thanks
FR
On Aug 6, 2009, at 4:13 PM, Pavel Afonine wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi Mark,
thanks! Yes, I think so. I will add this to the documentation.
Pavel.
On 8/6/09 3:08 PM, Dr. Mark Mayer wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Hi Pavel,
It would be really nice if the Electron density maps section in the
online docs for phenix.refine
<a class="moz-txt-link-freetext" href="http://www.phenix-online.org/documentation/refinement.htm#anch70">http://www.phenix-online.org/documentation/refinement.htm#anch70</a>
was updated to decribe all the different map options people have been
asking about. Its much harder to find this info by digging through
the Q&A on the bb.
Mark
</pre>
</blockquote>
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</blockquote>
<pre wrap=""><!---->
---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder
gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D
8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D
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