Hi Charles, I was able to set up weights during refinement but I have a doubt on how they are implemented in the program.
Suppose I have a 2 member ensemble and their weights are assigned as [0.9,0.1]. Now while computing the weighted averages of NOE's and RDC's the individual members contribution is taken care. But if you used the exact formulation for the force on atoms i.e : E_experimental = K_experimental*(ExperimentalData - CalculatedData)**2. Where calculatedData = w1 *A1 + w2 *A2. Where w1, w2 are the weights of individual members and A1 and A2 are the computed values. The first derivative of that [force] would have a component of w1 or w2 in the equation. So the conformation with 0.1 weight would face less force compared to the other conformation with 0.9. Is there a way to circumvent this problem? Thanks for your advice, Santhosh On Thu, Sep 5, 2013 at 9:15 AM, Charles Schwieters <char...@schwieters.org>wrote: > > Hello Santhos-- > > > > > Thanks for the information. I have used rdc.setEnsWeights and > > rdc.useSimEnsWeight = False and the same for NOE. > > If you call setEnsWeights, useSimEnsWeight should be set False. > > > > > > Is there any test script or documentation available for the weight > > optimization facility? We are working on a similar idea and would like to > > know XPLOR's capabilities. > > Documentation always lags a bit... The ensWeights and ensWeightsTools > modules are documented here: > > http://nmr.cit.nih.gov/xplor-nih/doc/current/python/ref/index.html > > and examples of its use can be found in these scripts in the Xplor-NIH > distribution: > > python/tests/sardcPotTest3.py > python/tests/solnXRayTest6.py > > Do note that neither the standard RDC nor the NOE terms yet support > the weight optimization facility- but it is straightforward to add. > > A manuscript with implementation details will hopefully be accepted > for publication soon, at which point I will forward it to you. > > best regards-- > Charles >
_______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
