You would have to do it using an external program. $ less hist2d.awk # 2D histogram analysis Gnuplot isnt going to be able to do this on its own, as the relevant styles (boxes and histograms) only work in 2D. # Change directory for analysis of the 2D histogram $ cd. We will analyze the second ( $2) and third ( $3) columns of output.tor as specified in the middle row. In the header part of the program, you can see that the bin size of the histogram for each dimension ( binsizex, binsizey) and the analysis range ( xmin to xmax, ymin to ymax) are specified. The analysis program ( hist2d.awk) is already included in the directory, and it is a 2D extension of the previous 1D program. Next, we will analyze the Ramachandran plot data ( output.tor) obtained in Tutorial 3.1 to draw a 2-D histogram (or probability distribution). $ awk '' energy.logĢ.83058 1.3 Minimum and maximum values # Compute the minimum value of the 5th column # Change directory for statistics analysisġ.1 Averaged value # Compute the averaged value of the 5th column The following is an example of analyzing the energy trajectory data obtained in Tutorial 3.1 (the header and step 0 lines have been removed beforehand). However, simple statistics can be easily and quickly calculated by executing a single line of command. Some people may want to use “Microsoft Excel” or similar software for this purpose. ![]() In this tutorial, we will learn how to calculate the average, standard deviation, maximum and minimum values of physical quantities obtained by analyzing trajectory data. Let’s download the tutorial file ( tutorial19-4.2.zip).
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