From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 26 Aug 2009 14:52:36 +0000 (+0200)
Subject: care for appendices
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=31a82cd2a10be5c6c7095c784588bb43c48a4c3d;p=physik%2Fposic.git

care for appendices
---

diff --git a/vasp_tools/poscar2moldyn b/vasp_tools/poscar2moldyn
index b0ad584..a4f2562 100755
--- a/vasp_tools/poscar2moldyn
+++ b/vasp_tools/poscar2moldyn
@@ -2,8 +2,13 @@
 
 mkdir -p video
 
-file=$1
-[ -z $1 ] && file=POSCAR
+if [ -z $1 ]; then
+	file=POSCAR
+	app=""
+else
+	file=$1
+	app=".`echo $file | awk -F. '{ print $2 }'`"
+fi
 
 echo "parsing $file file ..."
 
@@ -25,6 +30,7 @@ z2=`sed -n 5p $file | awk '{ print $2 }'`
 z3=`sed -n 5p $file | awk '{ print $3 }'`
 
 ((total=sicnt+ccnt))
+((eoa=total+8))
 
 echo "  Si: $sicnt, C: $ccnt, total: $total"
 echo "  Lattice constant: $lc A"
@@ -40,9 +46,9 @@ cx=1.0
 cy=1.0
 cz=0.8
 
-echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init.xyz
+echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init${app}.xyz
 
-tail -${total} $file | \
+sed -n 9,${eoa}p $file | \
 	while read x y z fx fy fz; do
 		type="Si"
 		color="Yellow"
@@ -59,7 +65,7 @@ tail -${total} $file | \
 		X=`echo $lc $X | awk '{ print $1*$2 }'`
 		Y=`echo $lc $Y | awk '{ print $1*$2 }'`
 		Z=`echo $lc $Z | awk '{ print $1*$2 }'`
-		echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init.xyz
+		echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init${app}.xyz
 		((cnt+=1))
 	done