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<pre style="text-wrap-mode: wrap; background-color: rgb(255, 255, 255);"><div></div>Dear Peter,</pre>
<pre style="text-wrap-mode: wrap; background-color: rgb(255, 255, 255);">Sorry for overlooking your email this long…</pre>
<pre style="text-wrap-mode: wrap; background-color: rgb(255, 255, 255);"><blockquote type="cite"><div>On <i>Thu Jul 17 12:08:23 CEST 2025 </i><span style="text-wrap-mode: wrap;">104pet104@gmail.com wrote:</span></div><pre style="text-wrap-mode: wrap;"><div><span style="text-wrap-mode: wrap;">In the good old times of MATLAB + iFit one could choose a great variety of optimization methods to use on mcstas instrument. Do we have smth similar with McStasScript? Or maybe there are some common Python packages, which you recommend to use to perform optimizations, eg. genetic or swarm?</span></div></pre></blockquote>There are indeed two layers/options to work with optimisers:</pre>
<pre style="background-color: rgb(255, 255, 255);"><span style="text-wrap-mode: wrap;">1) From the relevant section of mcrun --help: (to use from McStasScript, apply instr.settings(... custom_flags='--optimize’) etc.)</span></pre>
<div> --optimize Optimize instrument variable parameters to maximize</div>
<div> monitors</div>
<div> --optimize-maxiter=optimize_maxiter</div>
<div> Maximum number of optimization iterations to perform.</div>
<div> Default=1000</div>
<div> --optimize-tol=optimize_tol</div>
<div> Tolerance for optimization termination. When optimize-</div>
<div> tol is specified, the selected optimization algorithm</div>
<div> sets some relevant solver-specific tolerance(s) equal</div>
<div> to optimize-tol</div>
<div> --optimize-method=optimize_method</div>
<div> Optimization solver in ['powell', 'nelder-mead', 'cg',</div>
<div> 'bfgs', 'newton-cg', 'l-bfgs-b', 'tnc', 'cobyla',</div>
<div> 'slsqp', 'trust-constr', 'dogleg', 'trust-ncg',</div>
<div> 'trust-exact', 'trust-krylov'] (default: powell) You</div>
<div> can use your custom method method(fun, x0, args,</div>
<div> **kwargs, **options). Please refer to scipy</div>
<div> documentation for proper use of it: https://docs.scipy</div>
<div> .org/doc/scipy/reference/generated/scipy.optimize.mini</div>
<div> mize.html?highlight=minimize</div>
<div> --optimize-eval=optimize_eval</div>
<div> Optimization expression to evaluate for each detector</div>
<div> "d" structure. You may combine: "d.intensity" The</div>
<div> detector intensity; "d.error" The detector</div>
<div> intensity uncertainty; "d.values" An array with</div>
<div> [intensity, error, counts]; "d.X0 d.Y0" Center of</div>
<div> signal (1st moment); "d.dX d.dY" Width of signal</div>
<div> (2nd moment). Default is "d.intensity". Examples are:</div>
<div> "d.intensity/d.dX" and "d.intensity/d.dX/d.dY"</div>
<div> --optimize-minimize</div>
<div> Choose to minimize the monitors instead of maximize</div>
<div> --optimize-monitor=optimize_monitor</div>
<div> Name of a single monitor to optimize (default is to</div>
<div> use all)</div>
<div><br>
</div>
2) I believe that McStasScript has some built-in features also, but couldn’t at first glance find them on the doc page or via the source code.
<div><br>
</div>
<div>Also, it must be possible to use “generic” python optimisers “around” McStasScript, in the sense that monitor data can be extracted as (numpy?) arrays.</div>
<div><br>
</div>
<div>Maybe Mads(cc:) has specific hints / an example notebook?</div>
<div><br>
</div>
<div>Best,</div>
<div>Peter<br>
<div>
<div>
<div>
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<div><br>
</div>
<div>Peter Kjær Willendrup<br>
Forskningsingeniør, Specialkonsulent<br>
<br>
DTU Physics<br>
</div>
</div>
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