added avg disp calc tool (dirty)

diff --git a/vasp_tools/avg_disp b/vasp_tools/avg_disp
new file mode 100755 (executable)
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) }'
+