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[physik/posic.git]
/
vasp_tools
/
search_bonds
diff --git
a/vasp_tools/search_bonds
b/vasp_tools/search_bonds
index
5fa2e93
..
29b6d1c
100755
(executable)
--- a/
vasp_tools/search_bonds
+++ b/
vasp_tools/search_bonds
@@
-86,7
+86,7
@@
while [ "1" ]; do
yb=`echo $tmpb | awk '{ print $2 }'`
zb=`echo $tmpb | awk '{ print $3 }'`
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
awk ' \
BEGIN {
dxt=0; dyt=0; dzt=0
@@
-122,6
+122,7
@@
while [ "1" ]; do
dist*=$7
if((dist>=($8-$9))&&(dist<=($8+$9))) {
print ""
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
print $1 " " $2 " " $3
print $4 " " $5 " " $6 " (" dist " - " $8 ")"
print "displace: " dx*X " " dy*Y " " dz*Z