Hi Charles:
Thank you for your prompt reply.
>>
>> I used the script, calcSAXS from xplor-nih 3.1 to fit a structure
>> ensemble against experiment:
>>
>> calcSAXS -fit -expt=$expt structure.*.pdb > ensemble.fit
>>
> >then the program reported a error like:
> >
>> calcSAXS", line 411, in <module>
>> raise Exception('ensWeights values differ from ensemble size')
>> Exception: ensWeights values differ from ensemble size
>You should be able to fix this problem using either this option:
>-ensWeightsRegexp=""
>or
> -ensWeights=1:1:1...
it can work, when it is provided with the parameter for -ensWeights
thanks again for your suggestion
best regard
zhonghe Xu
在2021-09-09 22:28:51,Charles Schwieters<[email protected]>写道：
>
> Hello Zhonghe--
>
> >
> > I used the script, calcSAXS from xplor-nih 3.1 to fit a structure
> > ensemble against experiment:
> >
> > calcSAXS -fit -expt=$expt structure.*.pdb > ensemble.fit
> >
> > then the program reported a error like:
> >
> > calcSAXS", line 411, in <module>
> > raise Exception('ensWeights values differ from ensemble size')
> > Exception: ensWeights values differ from ensemble size
>
> You should be able to fix this problem using either this option:
>
> -ensWeightsRegexp=""
>
> or
>
> -ensWeights=1:1:1...
>
> (where the number of 1s is the number of input pdb files.)
>
> Please let me know if you continue having problems with this.
>
> Charles
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