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sjkdenny edited this page Aug 19, 2016 · 2 revisions

There are many ways to improve this pipeline. Here are some of the ideas I've had. Please feel free to add your own.

  1. Ideally, a single class structure, i.e. the one built for processing the outputs, should be implemented in the fitting scripts, and the fitting added as a function to the class.
  2. A separate module should be written that has all the objective functions, and in the command line of scripts, you should be able to refer to the name of the function in that module that you would like to use as your objective function. As long as a fitparameters file is provided (to initialize the fit parameters), you can theoretically perform any fit.
  3. lmfit should be updated to newer version
  4. Weights during the bootstrap fitting should be changed to take into account residuals.
  5. arg parser should be just in one module that all of them call.
  6. may want to implement a data workflow management tool like luigi/sciluigi
  7. Temperature is hard coded in fitting dGs. This should be changed. One way to avoid having to input the temperature is to only report Kds.