X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=vasp_tools%2Fposcar2moldyn;h=a4f25620eb430f5b72ae5c418667844bdd6b0961;hb=31a82cd2a10be5c6c7095c784588bb43c48a4c3d;hp=cb9fec0254e8c5fc340fedc08e84b097f817d48a;hpb=74338eb2c232045ba39ca945cb9662604cbbd6c5;p=physik%2Fposic.git

diff --git a/vasp_tools/poscar2moldyn b/vasp_tools/poscar2moldyn
index cb9fec0..a4f2562 100755
--- a/vasp_tools/poscar2moldyn
+++ b/vasp_tools/poscar2moldyn
@@ -2,28 +2,39 @@
 
 mkdir -p video
 
-echo "parsing POSCAR file ..."
+if [ -z $1 ]; then
+	file=POSCAR
+	app=""
+else
+	file=$1
+	app=".`echo $file | awk -F. '{ print $2 }'`"
+fi
 
-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))
+((eoa=total+8))
 
 echo "  Si: $sicnt, C: $ccnt, total: $total"
+echo "  Lattice constant: $lc A"
+echo "  Basis:"
 echo "      $x1      $y1      $z1"
 echo "  x = $x2  y = $y2  z = $z2"
 echo "      $x3      $y3      $z3"
@@ -35,9 +46,9 @@ cx=1.0
 cy=1.0
 cz=0.8
 
-echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init.xyz
+echo "# P $total init <$cx,$cy,$cz>" > video/atomic_conf_init${app}.xyz
 
-tail -${total} POSCAR | \
+sed -n 9,${eoa}p $file | \
 	while read x y z fx fy fz; do
 		type="Si"
 		color="Yellow"
@@ -45,18 +56,18 @@ tail -${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*$7) }'`
-		echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init.xyz
+		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*$2 }'`
+		echo "$type $X $Y $Z $color 0.0" >> video/atomic_conf_init${app}.xyz
 		((cnt+=1))
 	done
 
-echo
+echo "done"