![]() In addition to that, its position can be specified by set key top left etc. Generally the legend is enabled by the set key command. P(x) title 'Theory' with lines linestyle 1 Title 'Power' with yerrorbars linestyle 2, \ In the last plot we will add theoretical data and a legend to the graph: Plot 'battery.dat' using 1:($2*1000):($4*1000) with yerrorbars linestyle 1įor achieving this we have to set brackets around the expression and reference the column data with $column_number. We can avoid the set format command in the last plot by directly manipulating the input data: 4 Plot of the data from battery.dat with y errors ( code to produce this figure) Therefore we add a second line to the plot command to combine the points with a line. Using the yerrorbars plotting style it is not possible to combine the points by a line. Since we want to plot the y errors and the data we need three columns in the first line of the plot command. Then in the plot command using tells gnuplot which columns from the data file it should use. Therefore we set the format option to tell gnuplot to use “mantissa to base of current logscale”, see gnuplot’s documentation. The power values are stored in Watt in the data file, but only has values lower than 1. Plot 'battery.dat' using 1:2:4 with yerrorbars linestyle 1, \ Here we want not only to plot the data, but also show the error for the y value (the data is stored in the format: x, y, xerror, yerror). Therefore we use the battery.dat file from gnuplots demo files that contains data about the dependence of the power of the battery on the resistance. 3 Plot of the data from plotting_data3.dat in two different styles ( code to produce this figure)Īnother common task is to plot data with errorbars. Plot 'eptot-vs-time.dat' w l notitle lt rgb 'blue' Plot 'etot-vs-time.dat' w l notitle lt rgb 'black' Set term png size 768,1024 font "Arial,12" The above picture was generated using the gnuplot script: set encoding utf8 We run the command and will create three files: etot-vs-time.dat, eptot-vs-time.dat and time-vs-time.dat that we can now plot. This will adjust the time and scale it down, see more information on the Data Sets and Data Files and Data File Options. We use the time option in available in the writedata command to multiplie frame numbers (x-axis) by 0.00002. Writedata temp-vs-time.dat MDOUT time 0.00002 Writedata eptot-vs-time.dat MDOUT time 0.00002 time: writedata etot-vs-time.dat MDOUT time 0.00002 ![]() With our dataset created, we can use the command writedata to create specific datafiles, for example, to create a plot of Etot vs. MDOUT "MDOUT_PRESS" (double), size is 207080 MDOUT "MDOUT_TEMP" (double), size is 207080 MDOUT "MDOUT_VOLUME" (double), size is 207080 MDOUT "MDOUT_EKtot" (double), size is 207080 MDOUT "MDOUT_Density" (double), size is 207080 MDOUT "MDOUT_RST" (double), size is 207080 MDOUT "MDOUT_EELEC" (double), size is 207080 MDOUT "MDOUT_VDW" (double), size is 207080 ![]() MDOUT "MDOUT_DIHED" (double), size is 207080 MDOUT "MDOUT_ANGLE" (double), size is 207080 MDOUT "MDOUT_BOND" (double), size is 207080 MDOUT "MDOUT_EPtot" (double), size is 207080 MDOUT "MDOUT_Etot" (double), size is 207080 Other option is assign the same name for each readdata command: readdata mdout.1 name MDOUT Mdout.1 "mdout.1_Density" (double), size is 207080 This will create one dataset, using the name of the first file: DATASETS (15 total): We can read the files with the CPPTRAJ input: readdata mdout.1 mdout.2 mdout.3 mdout.4 mdout.5Īlternatively, we can use wildcards for the input: readdata mdout.* Suppose we have five output files with the names: mdout.1 We can use the readdata command in CPPTRAJ to read the output files and store the values in a dataset. You want to process the information included in the AMBER output files and extract the data to make plots vs time. Reading the OUT files and plotting different properties.
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