X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Fposcar2moldyn;h=b0ad5844af9a2e5b64f94ceacd7a3444d53890ed;hb=7b97b630ab3bee5cc967142d1a4bfedd29005179;hp=1c117416f26d02eff2b3d562dec5ec010cbbef92;hpb=153ffa76a126130faca5be28aefad32f4c8b623d;p=physik%2Fposic.git

diff --git a/vasp_tools/poscar2moldyn b/vasp_tools/poscar2moldyn
index 1c11741..b0ad584 100755
--- a/vasp_tools/poscar2moldyn
+++ b/vasp_tools/poscar2moldyn
@@ -2,24 +2,27 @@
 
 mkdir -p video
 
-echo "parsing POSCAR file ..."
+file=$1
+[ -z $1 ] && file=POSCAR
 
-sicnt=`sed -n 6p POSCAR | awk '{ print $1 }'`
-ccnt=`sed -n 6p POSCAR | awk '{ print $2 }'`
+echo "parsing $file file ..."
 
-lc=`sed -n 2p POSCAR | awk '{ print $1 }'`
+sicnt=`sed -n 6p $file | awk '{ print $1 }'`
+ccnt=`sed -n 6p $file | awk '{ print $2 }'`
 
-x1=`sed -n 3p POSCAR | awk '{ print $1 }'`
-x2=`sed -n 3p POSCAR | awk '{ print $2 }'`
-x3=`sed -n 3p POSCAR | awk '{ print $3 }'`
+lc=`sed -n 2p $file | awk '{ print $1 }'`
 
-y1=`sed -n 4p POSCAR | awk '{ print $1 }'`
-y2=`sed -n 4p POSCAR | awk '{ print $2 }'`
-y3=`sed -n 4p POSCAR | awk '{ print $3 }'`
+x1=`sed -n 3p $file | awk '{ print $1 }'`
+x2=`sed -n 3p $file | awk '{ print $2 }'`
+x3=`sed -n 3p $file | awk '{ print $3 }'`
 
-z1=`sed -n 5p POSCAR | awk '{ print $1 }'`
-z2=`sed -n 5p POSCAR | awk '{ print $2 }'`
-z3=`sed -n 5p POSCAR | awk '{ print $3 }'`
+y1=`sed -n 4p $file | awk '{ print $1 }'`
+y2=`sed -n 4p $file | awk '{ print $2 }'`
+y3=`sed -n 4p $file | awk '{ print $3 }'`
+
+z1=`sed -n 5p $file | awk '{ print $1 }'`
+z2=`sed -n 5p $file | awk '{ print $2 }'`
+z3=`sed -n 5p $file | awk '{ print $3 }'`
 
 ((total=sicnt+ccnt))
 
@@ -39,7 +42,7 @@ cz=0.8
 
 echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init.xyz
 
-tail -${total} POSCAR | \
+tail -${total} $file | \
 	while read x y z fx fy fz; do
 		type="Si"
 		color="Yellow"
@@ -47,15 +50,12 @@ tail -${total} POSCAR | \
 			type="C"
 			color="Gray"
 		fi
-		((X=0))
-		((Y=0))
-		((Z=0))
-		X=`echo $X $x $y $z $x1 $y1 $z1 | \
-			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
-		Y=`echo $Y $x $y $z $x2 $y2 $z2 | \
-			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
-		Z=`echo $Z $x $y $z $x3 $y3 $z3 | \
-			awk '{ print $1+($2*$5)+($3*$6)+($4*$7) }'`
+		X=`echo $x $y $z $x1 $y1 $z1 | \
+			awk '{ print $1*$4+$2*$5+$3*$6 }'`
+		Y=`echo $x $y $z $x2 $y2 $z2 | \
+			awk '{ print $1*$4+$2*$5+$3*$6 }'`
+		Z=`echo $x $y $z $x3 $y3 $z3 | \
+			awk '{ print $1*$4+$2*$5+$3*$6 }'`
 		X=`echo $lc $X | awk '{ print $1*$2 }'`
 		Y=`echo $lc $Y | awk '{ print $1*$2 }'`
 		Z=`echo $lc $Z | awk '{ print $1*$2 }'`