projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
support bonds for more than one atom
[physik/posic.git]
/
vasp_tools
/
visualize
diff --git
a/vasp_tools/visualize
b/vasp_tools/visualize
index
793e72e
..
1ed430c
100755
(executable)
--- a/
vasp_tools/visualize
+++ b/
vasp_tools/visualize
@@
-71,8
+71,13
@@
while [ "$1" ]; do
my1=$5; my2=$6; my3=$7;
mz1=$8; mz2=$9; mz3=${10};
mirror=1; shift 10;;
my1=$5; my2=$6; my3=$7;
mz1=$8; mz2=$9; mz3=${10};
mirror=1; shift 10;;
- -A) ab=1;
- anr=$2; cutoff=$3; shift 3;;
+ -A) ab=$2; shift 2;
+ ((cnt=1))
+ while [ $cnt -le $ab ]; do
+ anr[$cnt]=$1; shift 1;
+ ((cnt+=1))
+ done
+ cutoff=$1; shift 1;;
*)
echo "options:"
echo "########"
*)
echo "options:"
echo "########"
@@
-351,7
+356,11
@@
EOF
fi
# auto bonds
fi
# auto bonds
- if [ "$ab" = "1" ]; then
+ if [ "$ab" != "0" ]; then
+ ((cnt=1))
+ while [ $cnt -le $ab ]; do
+ anr=${anr[$cnt]}
+
((tmp=anr+1))
line="`sed -n ${tmp}p $file`"
aX=`echo $line | awk '{ print $2 }'`
((tmp=anr+1))
line="`sed -n ${tmp}p $file`"
aX=`echo $line | awk '{ print $2 }'`
@@
-409,6
+418,9
@@
EOF
}
}' >> temp.pov
}
}' >> temp.pov
+
+ ((cnt+=1))
+ done
fi
# add camera and light source
fi
# add camera and light source