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lammps/examples/USER/manifold/energy/plot_energies.gpl
87e06310cb52lammm-master

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plot_energies.gpl
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# Gnuplot script to plot the energies.
#
#set term pngcairo size 800,600 solid color
#set output 'energy_conservation.png'
set term epslatex size 14cm,10cm standalone color
set output 'energy_conservation.tex'
E0S = 0.263720171785176
E0C = 0.680969247210183
E0T = 0.393139981206627
E0P = -1.16336568585219
E1S = 0.168915271276422
E1C = 0.615216219988708
E1T = 0.318731094092091
E1P = -1.29808304730092
set grid
set xlabel 'Time (LJ units)'
set ylabel 'Relative energy deviation $(\mathcal{H}(t) - \mathcal{H}(0))/\mathcal{H}(0)$'
set title 'Energy drift for RATTLE-M on various surfaces'
set key opaque box top left
set log x
col_S = '#CC0000'
col_C = '#00CC00'
col_T = '#0000CC'
col_P = '#000000'
set multiplot
set xrange[10:5e6]
set yrange[-0.02:0.02]
set ytics ( "$-2.0~10^{-2}$" -2e-2, "$-1.5~10^{-2}$" -1.5e-2, "$-1.0~10^{-2}$" -1e-2 \
, "$-0.5~10^{-2}$" -0.5e-2, "$0$" 0, "$0.5~10^{-2}$" 0.5e-2, "$1.0~10^{-2}$" 1e-2 \
, "$1.5~10^{-2}$" 1.5e-2, "$2.0~10^{-2}$" 2e-2 )
plot 'long_run_lj_cut/thermo.sphere.dat' u 1:($4/E1S-1) w l lw 2 lc rgb col_S ti 'S, Truncated' \
, 'long_run_lj_cut/thermo.cylinder.dat' u 1:($4/E1C-1) w l lw 2 lc rgb col_C ti 'C, Truncated' \
, 'long_run_lj_cut/thermo.torus.dat' u 1:($4/E1T-1) w l lw 2 lc rgb col_T ti 'T, Truncated' \
, 'long_run_lj_cut/thermo.plane.dat' u 1:($4/E1P-1) w l lw 2 lc rgb col_P ti 'P, Truncated' \
, 'thermo.sphere.dat' u 1:($4/E0S-1) w p pt 2 ps 1 lc rgb col_S ti 'S, Smoothed' \
, 'thermo.cylinder.dat' u 1:($4/E0C-1) w p pt 4 ps 1 lc rgb col_C ti 'C, Smoothed' \
, 'thermo.torus.dat' u 1:($4/E0T-1) w p pt 6 ps 1 lc rgb col_T ti 'T, Smoothed' \
, 'thermo.plane.dat' u 1:($4/E0P-1) w p pt 8 ps 1 lc rgb col_P ti 'P, Smoothed'
set origin 0.285,0.106
set size 0.55,0.4
set object 1 rectangle from graph 0,0 to graph 1,1 fillcolor rgb "white" behind
set xlabel ''
set ylabel ''
set title ''
set xrange[10:500000]
set yrange[-1.5e-5:1.5e-5]
set ytics
set format y "%0.1t 10^{%T}"
set grid
unset key
#set ytics ( "$-1.5~10^{-5}$" -1.5e-5, "$-1.0~10^{-5}$" -1e-5, "$-0.5~10^{-5}$" -0.5e-5, \
# "$0$" 0, "$0.5~10^{-5}$" 0.5e-5, "$1.0~10^{-5}$" 1.0e-5, "$1.5~10^{-5}$" 1.5e-5 )
set ytics ( "$-1.8~10^{-5}$" -1.8e-5, "$-1.2~10^{-5}$" -1.2e-5, "$-0.6~10^{-5}$" -0.6e-5, \
"$0$" 0, "$0.6~10^{-5}$" 0.6e-5, "$1.2~10^{-5}$" 1.2e-5, "$1.8~10^{-5}$" 1.8e-5 )
set title 'Smoothed only' offset 0,-0.5
plot 'thermo.sphere.dat' u 1:($4/E0S - 1) w p pt 2 ps 1 lc rgb col_S \
, 'thermo.cylinder.dat' u 1:($4/E0C - 1) w p pt 4 ps 1 lc rgb col_C \
, 'thermo.torus.dat' u 1:($4/E0T - 1) w p pt 6 ps 1 lc rgb col_T \
, 'thermo.plane.dat' u 1:($4/E0P - 1) w p pt 8 ps 1 lc rgb col_P
unset multiplot
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