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70 lines
1.5 KiB
Bash
Executable File
70 lines
1.5 KiB
Bash
Executable File
#!/bin/bash
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# Usage: ./stretch_box.sh <LAMMPS input file> <strain> [<current strain>]
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# Program to biaxially strain a simulation box and the atoms contained within.
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# Setup.
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script_dir=$( cd $(dirname $0) ; pwd -P |sed 's@^\(.*/scripts\).*@\1@')
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source $script_dir/func/input_parsing.src
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source $script_dir/func/utility.src
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input_file=$1
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current_strain=".0000"
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if [[ -z $2 ]]; then
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;
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fi
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# Gather information.
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simulation_box_lengths $input_file > tmp.boxlengths
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read Lx Ly Lz < tmp.boxlengths
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rm tmp.boxlengths
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found_atoms="false"
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while read line; do
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if [[ $found_atoms == "false" && $(echo $line|cut -d' ' -f1) == Atoms ]];
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then read toss; found_atoms="true"; continue; fi
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if [[ found_atoms == "true"]]; then
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echo $line > $input_buf
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read atom_id atom_type pos_x pos_y pos_z < $input_buf
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pos_x[$atom_id]=$pos_x
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pos_y[$atom_id]=$pos_y
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pos_z[$atom_id]=$pos_z
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fi
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done < $input_file
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# Organize arguments.
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strain=$2
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NewLx=$(bc <<< "scale=10; Lx * (1 + $strain) / (1 + $current_strain)")
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NewLx=$(bc <<< "scale=10; Lx * (1 + $strain) / (1 + $current_strain)")
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NewLx=$(bc <<< "scale=10; Lx * (1 + $strain) / (1 + $current_strain)")
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#x
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#y
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#z
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# Print new LAMMPS input to stdout.
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while read -r line; do
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dimension=$(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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