yb=`echo $tmpb | awk '{ print $2 }'`
zb=`echo $tmpb | awk '{ print $3 }'`
- echo "$xa $ya $za $xb $yb $zb $scale $len $delta" | \
+ echo "$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
dist=sqrt(dxt^2+dyt^2+dzt^2)
dist*=$7
if((dist>=($8-$9))&&(dist<=($8+$9))) {
- print "\n"
+ print ""
+ print "atoms: " $10 " - " $11
print $1 " " $2 " " $3
print $4 " " $5 " " $6 " (" dist " - " $8 ")"
- print dx " " dy " " dz " " dxt " " dyt " " dzt
+ print "displace: " dx*X " " dy*Y " " dz*Z
}
}'
fi