(* file xtalrefine/bfactorplot.math  -- make a plot b vs residue   *)

Off[General::spell1];
$DefaultFont={"Times-Roman",13};

                                     (* Change the name of the input file. *)
 (*===>*)    data=ReadList["bfactorplot.list",{Number,Number,Number}];

     column1 = Transpose[data][[1]]; 
     column2 = Transpose[data][[2]]; 
     column3 = Transpose[data][[3]];
     max=Max[column2,column3];
     number=Dimensions[column1][[1]]; 
     ListPlot[column2,
      Axes->True,  
      AxesLabel->{"Seq. Res. No.","B-factor"}, 
      Ticks->{Range[0, number , 5],Range[0.0, max ,5.]},
      PlotLabel->"backbone", AxesOrigin->{0,0},PlotJoined->True, 
      PlotRange->{{0, number +2 }, {0., max +2 }}];
     ListPlot[column3,
      Axes->True,  
      AxesLabel->{"Seq. Res. No.","B-factor"}, 
      Ticks->{Range[0, number , 5],Range[0.0, max ,5.]},
      PlotLabel->"side chain", AxesOrigin->{0,0},PlotJoined->True, 
      PlotRange->{{0, number +2 }, {0., max +2 }}];