lammps-graphene/scripts/func/input_parsing.src

#   Functions for parsing LAMMPS input files.


#  Reads LAMMPS input data file, returns the file's box.
#
# Usage: simulation_box_coords <LAMMPS input file>
simulation_box_coords() { 
    found_box="false"
    while read -r one two three four five other; do
        until [[ $three == "types" ]]; do
            read -r one two three other
        done
        read toss
        read xlo xhi other
        read ylo yhi other
        read zlo zhi other
        break
    done < $1 
    echo $xlo $xhi $ylo $yhi $zlo $zhi
}


#   Print simulation box side lengths to stdout with format "Lx Ly Lz".
#
#   Usage: simulation_box_lengths <LAMMPS input file>
simulation_box_lengths() {
        simulation_box_coords $1 > box.coords.tmp
        read xlo xhi ylo yhi zlo zhi < box.coords.tmp

        rm box.coords.tmp
        Lx=$(bc <<< "scale=10; $xhi - $xlo")
        Ly=$(bc <<< "scale=10; $yhi - $ylo")
        Lz=$(bc <<< "scale=10; $zhi - $zlo")
        echo $Lx $Ly $Lz
}