create xyz to parcas input

diff --git a/povconv b/povconv
index 122b3e8d6899e46932fc5dfa5c77b55e7cc97e05..0983b8efbdb639fab52570f2b7281a078062b202 100755 (executable)
--- a/povconv
+++ b/povconv
@@ -5,18 +5,20 @@
 # frank.zirkelbach@physik.uni-augsburg.de
 #
 
-if [ ! -d $1 ]; then
-        echo "no valid directory"
-        exit 1
-fi
+#if [ ! -d $1 ]; then
+#        echo "no valid directory"
+#        exit 1
+#fi
 
-TRG=$1/md.movie
+TRG="mdlat.in.xyz"
 
 rm -f $TRG
 
 ((frame=1))
 
-for file in $1/atomic_conf_*.xyz; do
+#for file in $1/atomic_conf_*.xyz; do
+
+file=$1
 
        count=`grep '# \[P\]' $file | awk '{ print $3 }'`
        time=`grep '# \[P\]' $file | awk '{ print $4 }'`
@@ -37,13 +39,14 @@ for file in $1/atomic_conf_*.xyz; do
 
        cat $file | grep -v '^#' | while read name x y z color temp; do
                # well, i only use Si and C
-               [ "$name" = "Si" ] && type=1
-               [ "$name" = "C" ] && type=2
-               echo "$name $x $y $z $type ${ac}" >> $TRG
+               [ "$name" = "Si" ] && type=0
+               [ "$name" = "C" ] && type=1
+               #echo "$name $x $y $z $type ${ac}" >> $TRG
+               echo "$name $x $y $z $type" >> $TRG
                ((ac+=1))
        done
 
        ((frame+=1))
-done
+#done