From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 2 Feb 2009 14:53:22 +0000 (+0100)
Subject: added parcas to moldyn conversion tool (md.movie -> xyz format)
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=a12c7b840670420a026186c1408189625f961b5f;p=physik%2Fposic.git

added parcas to moldyn conversion tool (md.movie -> xyz format)
---

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
+