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<div class="moz-cite-prefix">Hi Alex,<br>
<br>
the optimal weights are not preserved for subsequent runs
automatically because they may vary a lot even between
macro-cycles. <br>
If you want to reuse them, specify them manually (and turn off
weights optimization) using fix_wxc and fix_wxu.<br>
<br>
More details here:<br>
<a class="moz-txt-link-freetext" href="http://www.phenix-online.org/newsletter/CCN_2011_07.pdf">http://www.phenix-online.org/newsletter/CCN_2011_07.pdf</a><br>
see "Improved target weight ..." article.<br>
<br>
Pavel<br>
<br>
On 10/19/12 2:04 AM, Alex Theodossis wrote:<br>
</div>
<blockquote
cite="mid:CAKUw-L5HcP=9b=5=k_SAjT9_gu9SxyG0NatV9kR0zh7ERNF+HQ@mail.gmail.com"
type="cite">Dear bb,
<div><br>
</div>
<div>I have made use of the target weight optimisation feature
with great results.</div>
<div><br>
</div>
<div>The question is, having optimised these weighting terms, how
can I use the optimised values in subsequent runs without having
to keep the optimisation option switched on?</div>
<div><br>
</div>
<div>In the last round of refinement I get:</div>
<div><br>
</div>
<div>Best XYZ weight: 9.000</div>
<div>Best ADP weight: 0.695</div>
<div><br>
</div>
<div>
<div><br>
</div>
<div>But the output .eff file does not seem to have saved these
values for use in subsequent refinements:</div>
<div><br>
</div>
<div>target_weights {</div>
<div> optimize_xyz_weight = True</div>
<div> optimize_adp_weight = True</div>
<div> wxc_scale = 0.5</div>
<div> wxu_scale = 1</div>
<div> wc = 1</div>
<div> wu = 1</div>
<div> fix_wxc = None</div>
<div> fix_wxu = None</div>
</div>
<div><br>
</div>
<div>Is it appropriate to enter the optimised values in the
fix_wxc and fix_wxu fields?</div>
<div><br>
</div>
<div>Thanks in advance</div>
<div>
<br>
</div>
<div><br>
</div>
<div><br>
</div>
<br>
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<br>
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</pre>
</blockquote>
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