X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=parcasconv;fp=parcasconv;h=9f2377194d315bda22e835db17be6c0821cceac3;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/parcasconv b/parcasconv
new file mode 100755
index 0000000..9f23771
--- /dev/null
+++ b/parcasconv
@@ -0,0 +1,31 @@
+#!/bin/sh
+
+#
+# convert parcas output to moldyn output
+# frank.zirkelbach@physik.uni-augsburg.de
+#
+
+if [ ! -f $1 ]; then
+        echo "no valid file"
+        exit 1
+fi
+
+if [ ! -d $2 ]; then
+        echo "no valid directory"
+        exit 1
+fi
+
+cat $1 | while read amount; do
+	read a b step time c d vol1 vol2 vol3
+	trgname="$2/atomic_conf_`printf "%07d" $step`.xyz"
+	echo "# [P] $amount $time <2.443050,2.443050,-78.177600>" > $trgname
+	((cnt=0))
+	while read sort x y z type n; do
+		color="Yellow"
+		[ "$sort" = "C" ] && color="Gray"
+		echo "$sort $x $y $z $color 0.0" >> $trgname
+		((cnt+=1))
+		[ "$cnt" = "$amount" ] && break
+	done
+done
+