X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Foutcar2moldyn;h=6950453cfaed873a0c43c4ba4c4adc6a26f83d62;hb=f0eb39894a934a302612e74582afedd9633e5ba6;hp=780dd9395f8c1bf61cced874331da888b331d879;hpb=88c1733cf107670db154954879b59bc7bb8ce3f2;p=physik%2Fposic.git

diff --git a/vasp_tools/outcar2moldyn b/vasp_tools/outcar2moldyn
index 780dd93..6950453 100755
--- a/vasp_tools/outcar2moldyn
+++ b/vasp_tools/outcar2moldyn
@@ -1,14 +1,26 @@
 #!/bin/bash
 
-rm -rf video
-mkdir -p video
+for i in OUTCAR*; do
+	app=`echo $i | awk -F. '{ print $2 }'`
+	[ ! -z $app ] && app=".$app"
 
-sicnt=`grep 'ions per' OUTCAR | awk '{ print $5 }'`
-ccnt=`grep 'ions per' OUTCAR | awk '{ print $6 }'`
+if [ "$1" = "renew" ]; then
+	rm -rf video$app
+fi
+
+if [ -d video$app ]; then
+	echo "skipping $app ... (use $0 renew to force rebuild)"
+	continue
+fi
+
+mkdir -p video$app
+
+sicnt=`grep 'ions per' $i | awk '{ print $5 }'`
+ccnt=`grep 'ions per' $i | awk '{ print $6 }'`
 
 ((total=sicnt+ccnt))
 
-echo "parsing OUTCAR file ..."
+echo "parsing file $PWD/$i ..."
 echo "  Si: $sicnt, C: $ccnt, total: $total"
 
 cnt=0
@@ -18,15 +30,15 @@ cx=1.0
 cy=1.0
 cz=0.8
 
-sed -n -e '/POSITION/,/total/p' OUTCAR | \
+sed -n -e '/POSITION/,/total/p' $i | \
 	grep -v POS | grep -v total | grep -v -- ^\ - | \
 	while read x y z fx fy fz; do
 
 	time=`printf "%05d" $tcnt`
-	echo -en "$tcnt/$cnt "
+	#echo -en "$tcnt/$cnt "
 	[ "$cnt" = "0" ] && \
 		echo "# P $total $time <$cx,$cy,$cz>" > \
-			video/atomic_conf_$time.xyz
+			video$app/atomic_conf_$time.xyz
 
 	type="Si"
 	color="Yellow"
@@ -36,15 +48,17 @@ sed -n -e '/POSITION/,/total/p' OUTCAR | \
 		color="Gray"
 	fi
 	echo "$type $x $y $z $color $force" >> \
-		video/atomic_conf_$time.xyz
+		video$app/atomic_conf_$time.xyz
 	
 	((cnt+=1))
 	if [ $cnt -eq $total ]; then
 		cnt=0
 		((tcnt+=1))
-		echo
+		echo -en "$tcnt "
 	fi
 done
 
 echo
 
+done
+