4 # convert parcas output to moldyn output
5 # frank.zirkelbach@physik.uni-augsburg.de
14 echo "no valid directory"
18 cat $1 | while read amount; do
19 read a b step time c d vol1 vol2 vol3
20 trgname="$2/atomic_conf_`printf "%07d" $step`.xyz"
21 echo "# [P] $amount $time <2.443050,2.443050,-78.177600>" > $trgname
23 while read sort x y z type n; do
25 [ "$sort" = "C" ] && color="Gray"
26 echo "$sort $x $y $z $color 0.0" >> $trgname
28 [ "$cnt" = "$amount" ] && break