gDn

#!/bin/bash
#########################################################################
# File Name: gDn.sh
# Author: wdhu@59.78.92.45
# Created Time: Mon 12 May 2014 10:54:44 AM CST
#########################################################################
if [ x$1 == x ]; then
	outfile=OUTCAR
else
	outfile=$1
fi
if [ ! -f $outfile ];then
	echo "usage: gDn [OUTCAR] (default) "
	#echo "$outfile is not a OUTCAR file"
	exit 0
fi
grep RMS $outfile|uniq > tempForce
grep "distance after opt" $outfile > tempdisafter
grep "distance i" $outfile | uniq -c > tempdis
step=0
#disafternum=0
i=0
for gap in `cat tempdis | awk '{print $1}'`
do
	let "i = $i + 1"
	let "stepold = $step +1 "
	let "step = $step + $gap "
	#let "disafternum = $disafternum + $gap"
	Force=`sed -n ''$step''p tempForce | awk '{printf"%.4f", $5}'`
	aveF=`sed -n ''$stepold','$step''p tempForce |tail -10| awk '{a+=$5}END{printf"%.4f", a/NR}'`
	dist=`sed -n ''$i''p tempdis | awk -F "           " '{print $1}' |sed 's/   //'`
	dist2=`sed -n ''$i''p tempdis | awk -F "           " '{print $2}' |sed 's/ //g'`
	disafteropt=`sed -n ''$step''p tempdisafter | awk '{print $4 }'`
	avedisafteropt=`sed -n ''$stepold','$step''p tempdisafter |tail -10 |awk '{a+=$4}END{printf"%.4f", a/NR}'`
	echo -n "$dist:  "
	echo -ne "\033[33m$dist2"
	echo -ne "\033[0m  Force:  "
	echo -ne "\033[32m$Force  $aveF"
	echo -ne "\033[0m  distance after opt:  "
	echo -e "\033[32m$disafteropt  $avedisafteropt"
	echo -ne "\033[0m"
done
rm -f temp*