+#!/bin/bash
+
+file=$1
+len=$2
+delta=$3
+tA=$4
+tB=$5
+
+echo
+echo "usage:"
+echo "$0 <contcar file> <len> <delta> <type a> <type b>"
+echo
+echo "args: $@"
+echo
+
+scale=`sed -n 2p $1`
+
+X1=`sed -n 3p $file | awk '{ print $1 }'`
+X2=`sed -n 3p $file | awk '{ print $2 }'`
+X3=`sed -n 3p $file | awk '{ print $3 }'`
+
+Y1=`sed -n 4p $file | awk '{ print $1 }'`
+Y2=`sed -n 4p $file | awk '{ print $2 }'`
+Y3=`sed -n 4p $file | awk '{ print $3 }'`
+
+Z1=`sed -n 5p $file | awk '{ print $1 }'`
+Z2=`sed -n 5p $file | awk '{ print $2 }'`
+Z3=`sed -n 5p $file | awk '{ print $3 }'`
+
+export X1 X2 X3
+export Y1 Y2 Y3
+export Z1 Z2 Z3
+
+nsi=`sed -n 6p $file | awk '{ print $1 }'`
+nc=`sed -n 6p $file | awk '{ print $2 }'`
+
+((nt=nsi+nc))
+
+((offset=8))
+((count=1))
+
+echo "found $nt atoms: Si = $nsi / C = $nc"
+echo "scale: $scale"
+echo "X: $X1 $X2 $X3"
+echo "Y: $Y1 $Y2 $Y3"
+echo "Z: $Z1 $Z2 $Z3"
+echo
+
+while [ "1" ]; do
+
+ if [ $count -le $nsi ]; then
+ typea=S
+ else
+ typea=C
+ fi
+
+ if [ "$tA" != "$typea" ]; then
+ ((count+=1))
+ [ $count -gt $nt ] && break
+ continue
+ fi
+
+ ((line=count+offset))
+
+ temp="`sed -n ${line}p $1`"
+ xa=`echo $temp | awk '{ print $1 }'`
+ ya=`echo $temp | awk '{ print $2 }'`
+ za=`echo $temp | awk '{ print $3 }'`
+
+ ((ic=1))
+ while [ "1" ]; do
+ ((il=ic+offset))
+ if [ $line != $il ]; then
+ if [ $ic -le $nsi ] ; then
+ typeb=S
+ else
+ typeb=C
+ fi
+ if [ "$typeb" != "$tB" ]; then
+ ((ic+=1))
+ [ $ic -gt $nt ] && break
+ continue
+ fi
+ tmpb="`sed -n ${il}p $1`"
+ xb=`echo $tmpb | awk '{ print $1 }'`
+ yb=`echo $tmpb | awk '{ print $2 }'`
+ zb=`echo $tmpb | awk '{ print $3 }'`
+
+ echo "$xa $ya $za $xb $yb $zb $scale $len $delta $count $ic" | \
+ awk ' \
+ BEGIN {
+ dxt=0; dyt=0; dzt=0
+ dx=0; dy=0; dz=0; dist=0
+ X=0; Y=0; Z=0
+ X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"]
+ Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"]
+ Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
+ }
+ {
+ X=sqrt(X1^2+X2^2+X3^2)
+ Y=sqrt(Y1^2+Y2^2+Y3^2)
+ Z=sqrt(Z1^2+Z2^2+Z3^2)
+ dx=$1-$4
+ dy=$2-$5
+ dz=$3-$6
+ if(dx>1/2)
+ dx-=1
+ if(dx<-1/2)
+ dx+=1
+ if(dy>1/2)
+ dy-=1
+ if(dy<-1/2)
+ dy+=1
+ if(dz>1/2)
+ dz-=1
+ if(dz<-1/2)
+ dz+=1
+ dxt=dx*X1+dy*Y1+dz*Z1
+ dyt=dx*X2+dy*Y2+dz*Z2
+ dzt=dx*X3+dy*Y3+dz*Z3
+ dist=sqrt(dxt^2+dyt^2+dzt^2)
+ dist*=$7
+ if((dist>=($8-$9))&&(dist<=($8+$9))) {
+ print ""
+ print "atoms: " $10 " - " $11
+ print $1 " " $2 " " $3
+ print $4 " " $5 " " $6 " (" dist " - " $8 ")"
+ print "displace: " dx*X " " dy*Y " " dz*Z
+ }
+ }'
+ fi
+
+ ((ic+=1))
+ [ $ic -gt $nt ] && break
+
+ done
+
+ ((count+=1))
+ [ $count -gt $nt ] && break
+
+done
+
+echo "done"
+