Plotting and Inspecting the data

After the data are imported, they can be visualized via plotting. There are two possible ways one can plot datasets (RDFs, potentials, corrections, etc.) in MagicTools. The first one is to use general plotting function [PlotAllDFs]PlotAllDFs. This is especially handy when few DFs sets shall be plotted simultaneously, such as if one needs to compare RDFs sampled on different iterations.

Another way is to use [Plot]Plot method of either [DFset]set of DFs or of particular RDF/potential therein. This is convenient when one needs to plot one particular set of functions or even individual function.

Examples:

• Plot the set of RDFs, with one curve per plot:
  MagicTools.PlotAllDFs(RDFs_ref)

• Plot a list of sets of RDFs sampled at different iterations:
  MagicTools.PlotAllDFs(RDFs_smpl)
  in this case all the RDFs will be automatically grouped by the interaction they refers to.

• Plot together a list of DF-sets (e.g. sampled RDFs) and an additional DF-set (e.g. reference RDFs)
  MagicTools.PlotAllDFs(RDFs_smpl+[RDFs_ref])

• Alternative way to plot a set of RDFs (e.g. reference RDFs), with one curve per plot: RDFs_ref.Plot()

  Note the syntax: You state the actual name of the variable containing the set of DFs imported beforehand (see Reading data section above), and then use an embedded Plot() method of this variable.

• Plot a single function (RDF or potential) form the set:
  RDFs_ref[0].Plot()
  

  Note the syntax: As above, first you address the variable with the DFs-set (RDFs_ref), and then you specify the index[0] (counted from 0) of the function you would like to plot. Then you use an embedded Plot() method of this function.

In addition to plotting of already imported data, one can make a quick inspection of the MagiC core log-file using two procedures:

Procedure [Deviation]Deviation plots total deviation between reference and computed on different iterations distribution functions. Procedure [AnalyzeIMCOutput]AnalyzeIMCOuput plots reference and resulting DFs obtained in inverse procedure. They both require magic's output file as input.

Procedure [PlotAllDFs]PlotAllDFs takes a list of distribution functions (RDF, potentials) and plots them in relevant groups. This is the easiest way to plot and compare few sets of DFs, for example from different iterations of IMC.