From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Fri, 7 Aug 2009 12:04:58 +0000 (+0200)
Subject: decreased output + parse all OUTCAR* files
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=e79f0455b7494a4613e03f7c35ee3f6705842fe6;p=physik%2Fposic.git

decreased output + parse all OUTCAR* files
---

diff --git a/vasp_tools/outcar2moldyn b/vasp_tools/outcar2moldyn
index 780dd93..197f28c 100755
--- a/vasp_tools/outcar2moldyn
+++ b/vasp_tools/outcar2moldyn
@@ -1,14 +1,18 @@
 #!/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 $6 }'`
+rm -rf video$app
+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 +22,15 @@ 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 +40,17 @@ 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
+