decreased output + parse all OUTCAR* files

diff --git a/vasp_tools/outcar2moldyn b/vasp_tools/outcar2moldyn
index 780dd9395f8c1bf61cced874331da888b331d879..197f28c5dafb1f929df7d6d6c6028919d258f787 100755 (executable)
--- 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
+