From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Mon, 6 Apr 2009 16:27:24 +0000 (+0200)
Subject: create xyz to parcas input
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=62b5333eb3550d34134f2c078a207f76e9b17c12;p=physik%2Fposic.git

create xyz to parcas input
---

diff --git a/povconv b/povconv
index 122b3e8..0983b8e 100755
--- 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