Loop Gaussian functions over a data set

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  • This topic has 4 replies, 2 voices, and was last updated 2 years ago by Tommy88.
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  • #8503
    Tommy88
    Participant

      Hello everyone,

      I would like to ask you if, given a two column data set, where in the first column is the a progressive index and the second the associated energy value, it is possible to center for each point a Gaussian function so to have a resulting plot as (that is, to plot the Density of States of a molecule):

      Screen Shot 2022-03-10 at 4.39.58 PM

      The data used to generate the blue plot above are the following two columns listed here:
      <p style=”text-align: left;”>band      E0[eV]
      400     0.546252
      401      1.549338
      402      1.637316
      403      1.645290
      404     1.671798
      405     2.825250
      406    2.849823
      407    2.895508
      408    2.956904
      409    4.173942
      410     4.237125</p>
      Is it possible to loop over the data with a Gaussian function?

      Thanks in advance for the help!

      #8508
      dgteam
      Moderator

        Do you mean you want to fit the data at these locations?  Or do you want to construct a graph like this using just this input?

        DataGraph has a peak fitting option in the Beta version –  Fit command..

        If you want to construct the graph, it seems like you would also need some deviation or scale parameter. Or do you have an assumption about these?

        #8509
        Tommy88
        Participant

          Hello!

          Yes, actually I fix the deviation to a generic value of 0.1, which can be modified accordingly. The idea come from the “def plotDOS” function as reported in the Westpy code @ https://github.com/west-code-development/westpy/blob/master/westpy/electronicStructure.py

          I was wondering if something similar to that function can be done in DataGraph.

          Meanwhile I will check the Fit command in the Beta version.

           

          Thanks!

          #8523
          dgteam
          Moderator

            We uploaded a new example file for you to test out.  See File > Online Examples – GAUSSIAN CURVES.

            It is set up so you input a, b, c, in a table format and the curves get added.  Let us know if this is what you were interested in doing.

            Sum

            #8524
            Tommy88
            Participant

              Hello,

              amazing, thanks a lot!!! I will check it out asap and let you know if it what I was looking for…but seems quite promising!

              Thanks again for the help!

              Tom

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            Welcome to our Forums Technical Support Support Desk Loop Gaussian functions over a data set