From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Fri, 7 Sep 2007 12:30:31 +0000 (+0200)
Subject: added povconv tool to convert fron moldyn to parcs/rasmol output
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=fa5f117694951f0fc6f32cdf5a2382a9df61ee9a;p=physik%2Fposic.git

added povconv tool to convert fron moldyn to parcs/rasmol output
---

diff --git a/povconv b/povconv
new file mode 100755
index 0000000..122b3e8
--- /dev/null
+++ b/povconv
@@ -0,0 +1,49 @@
+#!/bin/sh
+
+#
+# convert moldyn output to parcas/rasmol output
+# frank.zirkelbach@physik.uni-augsburg.de
+#
+
+if [ ! -d $1 ]; then
+        echo "no valid directory"
+        exit 1
+fi
+
+TRG=$1/md.movie
+
+rm -f $TRG
+
+((frame=1))
+
+for file in $1/atomic_conf_*.xyz; do
+
+	count=`grep '# \[P\]' $file | awk '{ print $3 }'`
+	time=`grep '# \[P\]' $file | awk '{ print $4 }'`
+	x0=`grep '# \[D\]' $file | head -n 1 | awk '{ print $3 '}`
+	y0=`grep '# \[D\]' $file | head -n 1 | awk '{ print $4 '}`
+	z0=`grep '# \[D\]' $file | head -n 1 | awk '{ print $5 '}`
+	x1=`grep '# \[D\]' $file | tail -n 1 | awk '{ print $3 '}`
+	y1=`grep '# \[D\]' $file | tail -n 1 | awk '{ print $4 '}`
+	z1=`grep '# \[D\]' $file | tail -n 1 | awk '{ print $5 '}`
+	dimx=`echo $x0 $x1 | awk '{ print $2-$1 }'`
+	dimy=`echo $y0 $y1 | awk '{ print $2-$1 }'`
+	dimz=`echo $z0 $z1 | awk '{ print $2-$1 }'`
+
+	echo "   $count" >> $TRG
+	echo " Frame number $frame $time fs boxsize $dimx $dimy $dimz" >> $TRG
+
+	((ac=1))
+
+	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
+	 	((ac+=1))
+	done
+
+	((frame+=1))
+done
+
+