X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Fsearch_bonds;h=29b6d1c5c1200612581fb937aa382f9cd7cd8425;hb=98df942a2412e6ace72ae221f2e967f24bba7108;hp=88051ee7e96ee3067d7c9451b1872021dd62c4a4;hpb=44bbd223e2e50c7a8dda708444add246bc796b75;p=physik%2Fposic.git

diff --git a/vasp_tools/search_bonds b/vasp_tools/search_bonds
index 88051ee..29b6d1c 100755
--- a/vasp_tools/search_bonds
+++ b/vasp_tools/search_bonds
@@ -86,16 +86,20 @@ while [ "1" ]; do
 			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
@@ -117,10 +121,11 @@ while [ "1" ]; do
 			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