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"
51 if [ $count -le $nsi ]; then
57 if [ "$tA" != "$typea" ]; then
59 [ $count -gt $nt ] && break
65 temp="`sed -n ${line}p $1`"
66 xa=`echo $temp | awk '{ print $1 }'`
67 ya=`echo $temp | awk '{ print $2 }'`
68 za=`echo $temp | awk '{ print $3 }'`
73 if [ $line != $il ]; then
74 if [ $ic -le $nsi ] ; then
79 if [ "$typeb" != "$tB" ]; then
81 [ $ic -gt $nt ] && break
84 tmpb="`sed -n ${il}p $1`"
85 xb=`echo $tmpb | awk '{ print $1 }'`
86 yb=`echo $tmpb | awk '{ print $2 }'`
87 zb=`echo $tmpb | awk '{ print $3 }'`
89 echo "$xa $ya $za $xb $yb $zb $scale $len $delta" | \
93 dx=0; dy=0; dz=0; dist=0
94 X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"]
95 Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"]
96 Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
114 dxt=dx*X1+dy*Y1+dz*Z1
115 dyt=dx*X2+dy*Y2+dz*Z2
116 dzt=dx*X3+dy*Y3+dz*Z3
117 dist=sqrt(dxt^2+dyt^2+dzt^2)
119 if((dist>=($8-$9))&&(dist<=($8+$9))) {
121 print $1 " " $2 " " $3
122 print $4 " " $5 " " $6 " (" dist " - " $8 ")"
123 print dx " " dy " " dz " " dxt " " dyt " " dzt
129 [ $ic -gt $nt ] && break
134 [ $count -gt $nt ] && break