From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 23 Mar 2010 16:31:15 +0000 (+0100)
Subject: added avg disp calc tool (dirty)
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=00f8603554b2ad3546d916bcc816e4a2e4441f9d;p=physik%2Fposic.git

added avg disp calc tool (dirty)
---

diff --git a/vasp_tools/avg_disp b/vasp_tools/avg_disp
new file mode 100755
index 0000000..bd0a3d2
--- /dev/null
+++ b/vasp_tools/avg_disp
@@ -0,0 +1,99 @@
+#!/bin/bash
+
+file=$1
+init=$2
+
+sicnt=`sed -n 6p $file | awk '{ print $1 }'`
+ccnt=`sed -n 6p $file | awk '{ print $2 }'`
+((cnt=sicnt+ccnt))
+
+((offset=8))
+
+((count=1))
+
+x=0
+y=0
+z=0
+
+while [ $count -le $cnt ]; do
+
+	((ln=count+offset))
+
+	temp="`sed -n ${ln}p $file`"
+	xa=`echo $temp | awk '{ print $1 }'`
+	ya=`echo $temp | awk '{ print $2 }'`
+	za=`echo $temp | awk '{ print $3 }'`
+
+	temp="`sed -n ${ln}p $init`"
+	xi=`echo $temp | awk '{ print $1 }'`
+	yi=`echo $temp | awk '{ print $2 }'`
+	zi=`echo $temp | awk '{ print $3 }'`
+
+	results=`echo $xa $ya $za $xi $yi $zi | awk '{
+		xa=$1
+		if($1<0.0)
+			xa=$1+1.0
+		if($1>1.0)
+			xa=$1-1.0
+		ya=$2
+		if($2<0.0)
+			ya=$2+1.0
+		if($2>1.0)
+			ya=$2-1.0
+		za=$3
+		if($3<0.0)
+			za=$3+1.0
+		if($3>1.0)
+			za=$3-1.0
+
+		xi=$4
+		if($4<0.0)
+			xi=$4+1.0
+		if($4>1.0)
+			xi=$4-1.0
+		yi=$5
+		if($5<0.0)
+			yi=$5+1.0
+		if($5>1.0)
+			yi=$5-1.0
+		zi=$6
+		if($6<0.0)
+			zi=$6+1.0
+		if($6>1.0)
+			zi=$6-1.0
+
+		dx=xa-xi
+		dy=ya-yi
+		dz=za-zi
+
+		if(dx>0.5)
+			dx-=1
+		else if(dx<-0.5)
+			dx+=1
+		if(dy>0.5)
+			dy-=1
+		else if(dy<-0.5)
+			dy+=1
+		if(dz>0.5)
+			dz-=1
+		else if(dz<-0.5)
+			dz+=1
+
+		print dx " " dy " " dz
+	}'`
+
+	dx=`echo $results | awk '{ print $1 }'`
+	dy=`echo $results | awk '{ print $2 }'`
+	dz=`echo $results | awk '{ print $3 }'`
+
+	x=`echo $x $dx | awk '{ print $1+$2 }'`
+	y=`echo $y $dy | awk '{ print $1+$2 }'`
+	z=`echo $z $dz | awk '{ print $1+$2 }'`
+
+	((count+=1))
+
+done
+
+((count-=1))
+echo $x $y $z $count | awk '{ print $1/($4*3) " " $2/($4*3) " " $3/($4*3) }'
+