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sfsxplorer_plot.py
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sfsxplorer_plot.py
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#!/usr/bin/env python3
#
################################################################################
# SFSXplorer #
# Scoring Function Space eXplorer #
################################################################################
#
################################################################################
# Dr. Walter F. de Azevedo, Jr. #
# https://azevedolab.net/ #
# January 12, 2023 #
################################################################################
#
# To plot Lennard-Jones potentials
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_LJ.in plots/lj.pdf 1000 > plot_LJ.log &
#
# To plot hydrogen-bond potentials
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_HB.in plots/hb.pdf 1000 > plot_HB.log &
#
# To plot electrostatic potentials (setup 01)
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_ELE1.in plots/ele1.pdf 1000 > plot_ELE1.log &
#
# To plot electrostatic potentials (setup 02)
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_ELE2.in plots/ele2.pdf 1000 > plot_ELE2.log &
#
# To plot electrostatic potentials (setup 03)
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_ELE3.in plots/ele3.pdf 1000 > plot_ELE3.log &
#
# To plot desolvatation potentials
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_DESOL.in plots/desol.pdf 1000 > plot_DESOL.log &
#
# To plot all potentials (setup 01)
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_ALL1.in plots/all1.pdf 1000 > plot_ALL1.log &
#
# To plot all potentials (setup 02)
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_ALL2.in plots/all2.pdf 1000 > plot_ALL2.log &
#
# To plot all potentials (setup 03)
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_ALL3.in plots/all3.pdf 1000 > plot_ALL3.log &
#
# To plot dieletric permittivity functions
# python3 sfsxplorer_plot.py misc/inputs/plot_parameters_EPSILON.in plots/epsilon.pdf 1000 > plot_EPSILON.log &
#
# Import section
import sys
from SFSXplorer import plot_potentials as pp
# Define main()
def main():
# Get input files from terminal
plot_in = sys.argv[1] # Input file with plotting parameters
plot_out = sys.argv[2] # Output plot file (eg., lj.pdf, lj.png)
dpi_in = int(sys.argv[3]) # DPI for plotting
# Instantiate an object of the Plot_V class
potentials = pp.Plot_V(plot_in,plot_out,dpi_in)
# Call read_plot_parameters()
potentials.read_plot_parameters()
# Call gen_plot()
potentials.gen_plot()
main()