11 echo "$0 <contcar file> <len> <delta> <type a> <type b>"
18 X1=`sed -n 3p $file | awk '{ print $1 }'`
19 X2=`sed -n 3p $file | awk '{ print $2 }'`
20 X3=`sed -n 3p $file | awk '{ print $3 }'`
22 Y1=`sed -n 4p $file | awk '{ print $1 }'`
23 Y2=`sed -n 4p $file | awk '{ print $2 }'`
24 Y3=`sed -n 4p $file | awk '{ print $3 }'`
26 Z1=`sed -n 5p $file | awk '{ print $1 }'`
27 Z2=`sed -n 5p $file | awk '{ print $2 }'`
28 Z3=`sed -n 5p $file | awk '{ print $3 }'`
34 nsi=`sed -n 6p $file | awk '{ print $1 }'`
35 nc=`sed -n 6p $file | awk '{ print $2 }'`
42 echo "found $nt atoms: Si = $nsi / C = $nc"
46 if [ $count -le $nsi ]; then
52 if [ "$tA" != "$typea" ]; then
54 [ $count -gt $nt ] && break
60 temp="`sed -n ${line}p $1`"
61 xa=`echo $temp | awk '{ print $1 }'`
62 ya=`echo $temp | awk '{ print $2 }'`
63 za=`echo $temp | awk '{ print $3 }'`
68 if [ $line != $il ]; then
69 if [ $ic -le $nsi ] ; then
74 if [ "$typeb" != "$tB" ]; then
76 [ $ic -gt $nt ] && break
79 tmpb="`sed -n ${il}p $1`"
80 xb=`echo $tmpb | awk '{ print $1 }'`
81 yb=`echo $tmpb | awk '{ print $2 }'`
82 zb=`echo $tmpb | awk '{ print $3 }'`
84 echo "$xa $ya $za $xa $yb $zb $scale $len $delta" | \
88 dx=0; dy=0; dz=0; dist=0
89 X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"]
90 Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"]
91 Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
103 dist=sqrt(dx^2+dy^2+dz^2)
105 if((dist>=($8-$9))&&(dist<=($8+$9))) {
106 print $1 " " $2 " " $3
107 print $4 " " $5 " " $6 " (" dist ")"
113 [ $ic -gt $nt ] && break
118 [ $count -gt $nt ] && break