[phenixbb] xyz and adp weight optimisation

Pavel Afonine pafonine at lbl.gov
Fri Oct 19 07:44:33 PDT 2012


Hi Alex,

the optimal weights are not preserved for subsequent runs automatically 
because they may vary a lot even between macro-cycles.
If you want to reuse them, specify them manually (and turn off weights 
optimization) using fix_wxc and fix_wxu.

More details here:
http://www.phenix-online.org/newsletter/CCN_2011_07.pdf
see "Improved target weight ..." article.

Pavel

On 10/19/12 2:04 AM, Alex Theodossis wrote:
> Dear bb,
>
> I have made use of the target weight optimisation feature with great 
> results.
>
> 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?
>
> In the last round of refinement I get:
>
> Best XYZ weight:    9.000
> Best ADP weight:    0.695
>
>
> But the output .eff file does not seem to have saved these values for 
> use in subsequent refinements:
>
> target_weights {
>     optimize_xyz_weight = True
>     optimize_adp_weight = True
>     wxc_scale = 0.5
>     wxu_scale = 1
>     wc = 1
>     wu = 1
>     fix_wxc = None
>     fix_wxu = None
>
> Is it appropriate to enter the optimised values in the fix_wxc and 
> fix_wxu fields?
>
> Thanks in advance
>
>
>
>
>
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