379 lines
14 KiB
Gnuplot
379 lines
14 KiB
Gnuplot
#!/bin/gnuplot
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#set terminal pngcairo size 600,600 enhanced font 'Verdana,10'
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#set output 'plot_pes.png'
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#set terminal postscript eps size 5.3,3.0 enhanced color \
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#set terminal postscript eps size 5.3,5.3 enhanced color \
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# font 'Helvetica,24' linewidth 2
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#set output 'fit_eq.eps'
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set encoding iso_8859_1
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###################################################################################
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###################################################################################
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# SYSTEM DEPENDENT PART:
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set xrange[0.95:8.0]
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xmin=1.25
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xmax=1.65
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# VIEW 1:
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set yrange[-199.11:-198.6]
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###################################################################################
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###################################################################################
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set format y "%.1f"
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set style line 1 dt 1 lw 3 linecolor rgb "gray60"
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set style line 2 dt 1 lw 3 linecolor rgb "black"
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set style line 9 dt 1 lw 2 linecolor rgb "violet"
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set style line 3 dt 1 lw 2 linecolor rgb "light-red" pt 13 ps 2
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set style line 4 dt 1 lw 2 linecolor rgb "sea-green" pt 13 ps 2
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set style line 5 dt 2 lw 2 linecolor rgb "sea-green" pt 13 ps 2
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set style line 8 dt 1 lw 2 linecolor rgb "medium-blue" pt 13 ps 2
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set style line 13 dt 1 lw 2 linecolor rgb "light-red" pt 7 ps 2
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set style line 14 dt 1 lw 2 linecolor rgb "sea-green" pt 7 ps 2
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set style line 15 dt 2 lw 2 linecolor rgb "sea-green" pt 7 ps 2
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set style line 18 dt 1 lw 2 linecolor rgb "medium-blue" pt 7 ps 2
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set xlabel "Distance ({\305})"
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set ylabel 'Energy (Hartree)'
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# check if file exists
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file_exists(file) = int(system("[ -f '".file."' ] && echo '1' || echo '0'"))
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D0=0.0;a0=1.0;xe0=1.0;C0=0.0
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D1=0.0;a1=1.0;xe1=1.0;C1=0.0
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D2=0.0;a2=1.0;xe2=1.0;C2=0.0
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D3=0.0;a3=1.0;xe3=1.0;C3=0.0
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D4=0.0;a4=1.0;xe4=1.0;C4=0.0
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D5=0.0;a5=1.0;xe5=1.0;C5=0.0
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D6=0.0;a6=1.0;xe6=1.0;C6=0.0
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D7=0.0;a7=1.0;xe7=1.0;C7=0.0
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D8=0.0;a8=1.0;xe8=1.0;C8=0.0
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D9=0.0;a9=1.0;xe9=1.0;C9=0.0
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D10=0.0;a10=1.0;xe10=1.0;C10=0.0
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D11=0.0;a11=1.0;xe11=1.0;C11=0.0
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D12=0.0;a12=1.0;xe12=1.0;C12=0.0
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D13=0.0;a13=1.0;xe13=1.0;C13=0.0
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D14=0.0;a14=1.0;xe14=1.0;C14=0.0
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D15=0.0;a15=1.0;xe15=1.0;C15=0.0
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D16=0.0;a16=1.0;xe16=1.0;C16=0.0
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D17=0.0;a17=1.0;xe17=1.0;C17=0.0
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D18=0.0;a18=1.0;xe18=1.0;C18=0.0
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D19=0.0;a19=1.0;xe19=1.0;C19=0.0
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D20=0.0;a20=1.0;xe20=1.0;C20=0.0
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D21=0.0;a21=1.0;xe21=1.0;C21=0.0
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D22=0.0;a22=1.0;xe22=1.0;C22=0.0
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D23=0.0;a23=1.0;xe23=1.0;C23=0.0
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D24=0.0;a24=1.0;xe24=1.0;C24=0.0
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# function for fitting
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f0(x) = D0*(1-exp(-a0*(x-xe0)))**2+C0
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filename='pes_fci.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a0=1.0; xe0=STATS_pos_min_y; C0=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D0=last_y-C0
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fit [xmin:xmax] [*:*] f0(x) filename u 1:($2) via D0,a0,xe0,C0
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}
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f1(x) = D1*(1-exp(-a1*(x-xe1)))**2+C1
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filename='pes_rhf.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a1=1.0; xe1=STATS_pos_min_y; C1=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D1=last_y-C1
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fit [xmin:xmax] [*:*] f1(x) filename u 1:($2) via D1,a1,xe1,C1
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}
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f2(x) = D2*(1-exp(-a2*(x-xe2)))**2+C2
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filename='pes_CISD.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a2=1.0; xe2=STATS_pos_min_y; C2=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D2=last_y-C2
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fit [xmin:xmax] [*:*] f2(x) filename u 1:($2) via D2,a2,xe2,C2
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}
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f3(x) = D3*(1-exp(-a3*(x-xe3)))**2+C3
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filename='pes_CISDT.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a3=1.0; xe3=STATS_pos_min_y; C3=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D3=last_y-C3
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fit [xmin:xmax] [*:*] f3(x) filename u 1:($2) via D3,a3,xe3,C3
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}
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f4(x) = D4*(1-exp(-a4*(x-xe4)))**2+C4
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filename='pes_CISDTQ.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a4=1.0; xe4=STATS_pos_min_y; C4=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D4=last_y-C4
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fit [xmin:xmax] [*:*] f4(x) filename u 1:($2) via D4,a4,xe4,C4
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}
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f5(x) = D5*(1-exp(-a5*(x-xe5)))**2+C5
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filename='pes_s0.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a5=1.0; xe5=STATS_pos_min_y; C5=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D5=last_y-C5
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fit [xmin:xmax] [*:*] f5(x) filename u 1:($2) via D5,a5,xe5,C5
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}
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f6(x) = D6*(1-exp(-a6*(x-xe6)))**2+C6
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filename='pes_s2.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a6=1.0; xe6=STATS_pos_min_y; C6=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D6=last_y-C6
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fit [xmin:xmax] [*:*] f6(x) filename u 1:($2) via D6,a6,xe6,C6
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}
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f7(x) = D7*(1-exp(-a7*(x-xe7)))**2+C7
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filename='pes_s4.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a7=1.0; xe7=STATS_pos_min_y; C7=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D7=last_y-C7
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fit [xmin:xmax] [*:*] f7(x) filename u 1:($2) via D7,a7,xe7,C7
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}
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f8(x) = D8*(1-exp(-a8*(x-xe8)))**2+C8
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filename='pes_CIo1.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a8=1.0; xe8=STATS_pos_min_y; C8=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D8=last_y-C8
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fit [xmin:xmax] [*:*] f8(x) filename u 1:($2) via D8,a8,xe8,C8
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}
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f9(x) = D9*(1-exp(-a9*(x-xe9)))**2+C9
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filename='pes_CIo1.5.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a9=1.0; xe9=STATS_pos_min_y; C9=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D9=last_y-C9
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fit [xmin:xmax] [*:*] f9(x) filename u 1:($2) via D9,a9,xe9,C9
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}
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f10(x) = D10*(1-exp(-a10*(x-xe10)))**2+C10
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filename='pes_CIo2.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a10=1.0; xe10=STATS_pos_min_y; C10=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D10=last_y-C10
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fit [xmin:xmax] [*:*] f10(x) filename u 1:($2) via D10,a10,xe10,C10
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}
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f11(x) = D11*(1-exp(-a11*(x-xe11)))**2+C11
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filename='pes_CIo2.5.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a11=1.0; xe11=STATS_pos_min_y; C11=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D11=last_y-C11
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fit [xmin:xmax] [*:*] f11(x) filename u 1:($2) via D11,a11,xe11,C11
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}
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f12(x) = D12*(1-exp(-a12*(x-xe12)))**2+C12
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filename='pes_CIo3.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a12=1.0; xe12=STATS_pos_min_y; C12=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D12=last_y-C12
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fit [xmin:xmax] [*:*] f12(x) filename u 1:($2) via D12,a12,xe12,C12
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}
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f13(x) = D13*(1-exp(-a13*(x-xe13)))**2+C13
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filename='pes_CIo3.5.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a13=1.0; xe13=STATS_pos_min_y; C13=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D13=last_y-C13
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fit [xmin:xmax] [*:*] f13(x) filename u 1:($2) via D13,a13,xe13,C13
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}
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f14(x) = D14*(1-exp(-a14*(x-xe14)))**2+C14
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filename='pes_CIo4.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a14=1.0; xe14=STATS_pos_min_y; C14=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D14=last_y-C14
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fit [xmin:xmax] [*:*] f14(x) filename u 1:($2) via D14,a14,xe14,C14
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}
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f15(x) = D15*(1-exp(-a15*(x-xe15)))**2+C15
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filename='pes_ooCIS.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a15=1.0; xe15=STATS_pos_min_y; C15=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D15=last_y-C15
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fit [xmin:xmax] [*:*] f15(x) filename u 1:($2) via D15,a15,xe15,C15
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}
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f16(x) = D16*(1-exp(-a16*(x-xe16)))**2+C16
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filename='pes_ooCISD.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a16=1.0; xe16=STATS_pos_min_y; C16=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D16=last_y-C16
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fit [xmin:xmax] [*:*] f16(x) filename u 1:($2) via D16,a16,xe16,C16
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}
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f17(x) = D17*(1-exp(-a17*(x-xe17)))**2+C17
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filename='pes_ooCISDT.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a17=1.0; xe17=STATS_pos_min_y; C17=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D17=last_y-C17
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fit [xmin:xmax] [*:*] f17(x) filename u 1:($2) via D17,a17,xe17,C17
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}
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f18(x) = D18*(1-exp(-a18*(x-xe18)))**2+C18
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filename='pes_ooCIs0.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a18=1.0; xe18=STATS_pos_min_y; C18=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D18=last_y-C18
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fit [xmin:xmax] [*:*] f18(x) filename u 1:($2) via D18,a18,xe18,C18
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}
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f19(x) = D19*(1-exp(-a19*(x-xe19)))**2+C19
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filename='pes_ooCIs2.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a19=1.0; xe19=STATS_pos_min_y; C19=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D19=last_y-C19
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fit [xmin:xmax] [*:*] f19(x) filename u 1:($2) via D19,a19,xe19,C19
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}
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f20(x) = D20*(1-exp(-a20*(x-xe20)))**2+C20
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filename='pes_ooCIo1.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a20=1.0; xe20=STATS_pos_min_y; C20=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D20=last_y-C20
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fit [xmin:xmax] [*:*] f20(x) filename u 1:($2) via D20,a20,xe20,C20
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}
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f21(x) = D21*(1-exp(-a21*(x-xe21)))**2+C21
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filename='pes_ooCIo1.5.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a21=1.0; xe21=STATS_pos_min_y; C21=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D21=last_y-C21
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fit [xmin:xmax] [*:*] f21(x) filename u 1:($2) via D21,a21,xe21,C21
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}
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f22(x) = D22*(1-exp(-a22*(x-xe22)))**2+C22
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filename='pes_ooCIo2.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a22=1.0; xe22=STATS_pos_min_y; C22=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D22=last_y-C22
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fit [xmin:xmax] [*:*] f22(x) filename u 1:($2) via D22,a22,xe22,C22
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}
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f23(x) = D23*(1-exp(-a23*(x-xe23)))**2+C23
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filename='pes_ooCIo2.5.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a23=1.0; xe23=STATS_pos_min_y; C23=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D23=last_y-C23
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fit [xmin:xmax] [*:*] f23(x) filename u 1:($2) via D23,a23,xe23,C23
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}
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f24(x) = D24*(1-exp(-a24*(x-xe24)))**2+C24
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filename='pes_ooCIo3.dat'
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if ( file_exists(filename) ){
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stats filename using 1:2 nooutput
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a24=1.0; xe24=STATS_pos_min_y; C24=STATS_min_y
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stats filename using 1:(last_y=$2) every ::STATS_records-1::STATS_records-1 nooutput
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D24=last_y-C24
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fit [xmin:xmax] [*:*] f24(x) filename u 1:($2) via D24,a24,xe24,C24
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}
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###################################################################################
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###################################################################################
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# SYSTEM DEPENDENT PART:
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plot 'pes_rhf.dat' w lp ls 1 notitle, \
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'pes_CISD.dat' w lp ls 3 notitle, \
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'pes_CISDT.dat' w lp ls 3 notitle, \
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'pes_CISDTQ.dat' w lp ls 3 notitle, \
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'pes_s0.dat' w lp ls 8 notitle, \
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'pes_s2.dat' w lp ls 8 notitle, \
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'pes_s4.dat' w lp ls 8 notitle, \
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'pes_CIo1.dat' w lp ls 4 notitle, \
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'pes_CIo1.5.dat' w lp ls 5 notitle, \
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'pes_CIo2.dat' w lp ls 4 notitle, \
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'pes_CIo2.5.dat' w lp ls 5 notitle, \
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'pes_CIo3.dat' w lp ls 4 notitle, \
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'pes_CIo3.5.dat' w lp ls 5 notitle, \
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'pes_CIo4.dat' w lp ls 4 notitle, \
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'pes_ooCIS.dat' w lp ls 13 notitle, \
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'pes_ooCISD.dat' w lp ls 13 notitle, \
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'pes_ooCISDT.dat' w lp ls 13 notitle, \
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'pes_ooCIs0.dat' w lp ls 18 notitle, \
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'pes_ooCIs2.dat' w lp ls 18 notitle, \
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'pes_ooCIo1.dat' w lp ls 14 notitle, \
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'pes_ooCIo1.5.dat' w lp ls 15 notitle, \
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'pes_ooCIo2.dat' w lp ls 14 notitle, \
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'pes_ooCIo2.5.dat' w lp ls 15 notitle, \
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'pes_ooCIo3.dat' w lp ls 14 notitle, \
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'pes_fci.dat' w lp ls 2 notitle, \
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[xmin:xmax] f0(x) w l ls 9 notitle, \
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[xmin:xmax] f1(x) w l ls 9 notitle, \
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[xmin:xmax] f2(x) w l ls 9 notitle, \
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[xmin:xmax] f3(x) w l ls 9 notitle, \
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[xmin:xmax] f4(x) w l ls 9 notitle, \
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[xmin:xmax] f5(x) w l ls 9 notitle, \
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[xmin:xmax] f6(x) w l ls 9 notitle, \
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[xmin:xmax] f7(x) w l ls 9 notitle, \
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[xmin:xmax] f8(x) w l ls 9 notitle, \
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[xmin:xmax] f9(x) w l ls 9 notitle, \
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[xmin:xmax] f10(x) w l ls 9 notitle, \
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[xmin:xmax] f11(x) w l ls 9 notitle, \
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[xmin:xmax] f12(x) w l ls 9 notitle, \
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[xmin:xmax] f13(x) w l ls 9 notitle, \
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[xmin:xmax] f14(x) w l ls 9 notitle, \
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[xmin:xmax] f15(x) w l ls 9 notitle, \
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[xmin:xmax] f16(x) w l ls 9 notitle, \
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[xmin:xmax] f17(x) w l ls 9 notitle, \
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[xmin:xmax] f18(x) w l ls 9 notitle, \
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[xmin:xmax] f19(x) w l ls 9 notitle, \
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[xmin:xmax] f20(x) w l ls 9 notitle, \
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[xmin:xmax] f21(x) w l ls 9 notitle, \
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[xmin:xmax] f22(x) w l ls 9 notitle, \
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[xmin:xmax] f23(x) w l ls 9 notitle, \
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[xmin:xmax] f24(x) w l ls 9 notitle
|
|
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###################################################################################
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###################################################################################
|
|
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pause -1
|