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https://asciireactor.com/otho/lammps-graphene.git
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49 lines
1.2 KiB
Bash
49 lines
1.2 KiB
Bash
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#!/bin/bash
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# Usage: ./shrink_wrap_box.sh <LAMMPS input file>
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# Program to output new LAMMPS file with cuboid box
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# shrink-wrapped to atomic coordinates. Outputs new
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# LAMMPS input file to stdout.
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script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@')
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input_file=$1
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source $script_dir/func/lammps_functions.src
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# Gather info.
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bounds=$(print_extremes $input_file)
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xmin=$(echo $bounds|cut -d' ' -f1)
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xmax=$(echo $bounds|cut -d' ' -f2)
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ymin=$(echo $bounds|cut -d' ' -f3)
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ymax=$(echo $bounds|cut -d' ' -f4)
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zmin=$(echo $bounds|cut -d' ' -f5)
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zmax=$(echo $bounds|cut -d' ' -f6)
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# Set box bounds.
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xlo=$(bc <<< "$xmin - .5")
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xhi=$(bc <<< "$xmax + .5")
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ylo=$(bc <<< "$ymin - .5")
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yhi=$(bc <<< "$ymax + .5")
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zlo=$(bc <<< "$zmin - 1.675")
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zhi=$(bc <<< "$zmax + 1.675")
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# Print new LAMMPS input to stdout.
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while read -r line; do
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dimension=$(echo $line|sed 's/^\s*[0-9.-]\+\s\+[0-9.-]\+\s\+\([xyz]\)lo.*$/\1/')
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if [[ $dimension == "x" ]]; then
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echo "$xlo $xhi xlo xhi"
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continue;
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fi
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if [[ $dimension == "y" ]]; then
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echo "$ylo $yhi ylo yhi"
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continue;
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fi
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if [[ $dimension == "z" ]]; then
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echo "$zlo $zhi zlo zhi"
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continue;
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fi
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echo $line
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done < $input_file
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