Hello Santhos--
>
> This is more of confirmation than anything.
> I know that RDCpot is a weighted average, where the weights provided by:
>
> #weights is a list of weights
> esim = EnsembleSimulation("ensemble",ensembleSize)
> memberIndex = esim.member().memberIndex()
> esim.setWeights(weights)
>
> are used for computing the weighted average. Are NOE's too done this way? It
> was not mentioned in the documentation.
> Is there anything in particular that I should take care when using weights
> apart from that one line of code esim.setWeights()?
>
The ensemble weights associated with the EnsembleSimulation are
default weights for ensemble-aware potential terms with default values
of 1/Ne. These weights are appropriate for AvePot-averaged terms,
where each ensemble member is expected to have the same behavior. Each
energy term also has a local ensWeights member, which can be set with
setEnsWeights( sequence):
ensWeights - a sequence of ensemble weights to use when calculating
the ensemble- averaged value of each dipolar coupling. By
default, the weights of the underlying EnsembleSimulation
are used. If these are overridden by calling the
setEnsWeights method, and useSimEnsWeight is set to False.
This later mechanism is the correct way to tune ensemble weights, and
is used in the weight-optimization facility.
I hope this helps. The documentation leaves much to be desired, but I
have updated the NOEPot and other pages for the next release.
best regards--
Charles
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