X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Foutcar2moldyn;fp=vasp_tools%2Foutcar2moldyn;h=6950453cfaed873a0c43c4ba4c4adc6a26f83d62;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/vasp_tools/outcar2moldyn b/vasp_tools/outcar2moldyn
new file mode 100755
index 0000000..6950453
--- /dev/null
+++ b/vasp_tools/outcar2moldyn
@@ -0,0 +1,64 @@
+#!/bin/bash
+
+for i in OUTCAR*; do
+	app=`echo $i | awk -F. '{ print $2 }'`
+	[ ! -z $app ] && app=".$app"
+
+if [ "$1" = "renew" ]; then
+	rm -rf video$app
+fi
+
+if [ -d video$app ]; then
+	echo "skipping $app ... (use $0 renew to force rebuild)"
+	continue
+fi
+
+mkdir -p video$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/,/total/p' $i | \
+	grep -v POS | grep -v total | grep -v -- ^\ - | \
+	while read x y z fx fy fz; 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=`echo "sqrt($fx*$fx+$fy*$fy+$fz*$fz)" | bc`
+	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
+