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[求助] sum_dos腳本解析

!/bin/ksh

# Script to sum up DOS files from VASP
if [ $# -lt 3 ]; then
echo "Usage: sum_dos [0] [start] [end]"
echo "Or: sum_dos [1] [j] [k] [l] ..."
exit 1
fi

type=$1
shift 1

# Contiguous
if [ $type -eq 0 ]; then

start=$1
end=$2
shift 2
string=$start.to.$end

echo $start
echo $end

# First file
i=$start
nl=$(wc -l DOS$i | sed 's/://g' | awk '{print $1}')
echo $nl

sed -n '2,'$nl' p' DOS$i | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1, $2, $3, $4, $5, $6, $7, $2+$4+$6, $3+$5+$7}' >| DOS.tmp

i=$((i+1))

while [ $i -le $end ]; do

sed -n '2,'$nl' p' DOS$i | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1, $2, $3, $4, $5, $6, $7, $2+$4+$6, $3+$5+$7}' >| DOS.tmp2

paste DOS.tmp DOS.tmp2 | awk '{printf "%15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f \n", $1, $2+$11, $3+$12, $4+$13, $5+$14, $6+$15, $7+$16, $8+$17, $9+$18}' >| DOS.tmp3

mv -f DOS.tmp3 DOS.tmp

i=$((i+1))

done

else

start=$1
shift 1

# First file
i=$start
nl=$(wc -l DOS$i | sed 's/://g' | awk '{print $1}')
echo $nl

sed -n '2,'$nl' p' DOS$i | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1, $2, $3, $4, $5, $6, $7, $2+$4+$6, $3+$5+$7}' >| DOS.tmp
string=$start
for i in "$@"; do

echo $i
string=$(echo $string.$i)
sed -n '2,'$nl' p' DOS$i | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1, $2, $3, $4, $5, $6, $7, $2+$4+$6, $3+$5+$7}' >| DOS.tmp2

paste DOS.tmp DOS.tmp2 | awk '{printf "%15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f \n", $1, $2+$11, $3+$12, $4+$13, $5+$14, $6+$15, $7+$16, $8+$17, $9+$18}' >| DOS.tmp3

mv -f DOS.tmp3 DOS.tmp
done

fi

mv DOS.tmp DOS.SUM.$string
rm -f DOS.tmp2

exit 0

求高手指點(diǎn)該腳本是怎樣實(shí)現(xiàn)求和的，求得是那些和？

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【分享】最新VASP腳本大全　支持VASP 5.3 (有split_dos; VP; Sumdos; sumup_dos 等) 已經(jīng)有615人回復(fù)
【求助】dos腳本求助已經(jīng)有5人回復(fù)

1樓 2014-07-05 20:32:04

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y1ding

鐵桿木蟲 (著名寫手)

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★ ★ ★ ★ ★
franch: 金幣+5, 謝謝回帖交流。。。 2014-07-08 08:35:20

注意這兩句
sed -n '2,'$nl' p' DOS$i | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1, $2, $3, $4, $5, $6, $7, $2+$4+$6, $3+$5+$7}' >| DOS.tmp2

paste DOS.tmp DOS.tmp2 | awk '{printf "%15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f %15.8f \n", $1, $2+$11, $3+$12, $4+$13, $5+$14, $6+$15, $7+$16, $8+$17, $9+$18}' >| DOS.tmp3

linux下，看一下sed awk命令的含義即可

贊一下

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2樓2014-07-05 20:50:00

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