From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Sun, 13 Sep 2009 11:44:33 +0000 (+0200)
Subject: initial positions from outcar to moldyn format
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=1cf2114a39da91459ec33d0ecb208915eba74832;p=physik%2Fposic.git

initial positions from outcar to moldyn format
---

diff --git a/vasp_tools/o_init2moldyn b/vasp_tools/o_init2moldyn
new file mode 100755
index 0000000..837712e
--- /dev/null
+++ b/vasp_tools/o_init2moldyn
@@ -0,0 +1,56 @@
+#!/bin/bash
+
+for i in OUTCAR*; do
+	app=`echo $i | awk -F. '{ print $2 }'`
+	[ ! -z $app ] && app=".$app"
+
+rm -rf video$app
+mkdir -p video$app
+
+sicnt=`grep 'ions per' $i | awk '{ print $5 }'`
+ccnt=`grep 'ions per' $i | awk '{ print $6 }'`
+
+((total=sicnt+ccnt))
+
+echo "parsing file $PWD/$i ..."
+echo "  Si: $sicnt, C: $ccnt, total: $total"
+
+cnt=0
+tcnt=0
+
+cx=1.0
+cy=1.0
+cz=0.8
+
+sed -n -e '/ position of ions in cartesian/,/----/p' $i | \
+	grep -v POS | grep -v total | grep -v -- ^\ - | \
+	while read x y z; do
+
+	time=`printf "%05d" $tcnt`
+	#echo -en "$tcnt/$cnt "
+	[ "$cnt" = "0" ] && \
+		echo "# P $total $time <$cx,$cy,$cz>" > \
+			video$app/atomic_conf_$time.xyz
+
+	type="Si"
+	color="Yellow"
+	force=0.0
+	if [ $cnt -ge $sicnt ]; then
+		type="C"
+		color="Gray"
+	fi
+	echo "$type $x $y $z $color $force" >> \
+		video$app/atomic_conf_$time.xyz
+	
+	((cnt+=1))
+	if [ $cnt -eq $total ]; then
+		cnt=0
+		((tcnt+=1))
+		echo -en "$tcnt "
+	fi
+done
+
+echo
+
+done
+