X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fdist_calc;fp=vasp_tools%2Fdist_calc;h=b39705366239ae3a3284a029a7b093fceea6314f;hp=0000000000000000000000000000000000000000;hb=b12edd667bd8891f871975590d6fd45e843bd1e0;hpb=e6ca71aa985ab3c6885784e0cd1b8141672902fb

diff --git a/vasp_tools/dist_calc b/vasp_tools/dist_calc
new file mode 100755
index 0000000..b397053
--- /dev/null
+++ b/vasp_tools/dist_calc
@@ -0,0 +1,88 @@
+#!/bin/bash
+
+file=$1
+atom=$2
+btom=$3
+
+scale=`sed -n 2p $1`
+
+X1=`sed -n 3p $file | awk '{ print $1 }'`
+X2=`sed -n 3p $file | awk '{ print $2 }'`
+X3=`sed -n 3p $file | 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 }'`
+
+export X1 X2 X3
+export Y1 Y2 Y3
+export Z1 Z2 Z3
+
+((offset=8))
+
+echo "scale: $scale"
+echo "X: $X1 $X2 $X3"
+echo "Y: $Y1 $Y2 $Y3"
+echo "Z: $Z1 $Z2 $Z3"
+echo
+
+((line1=atom+offset))
+((line2=btom+offset))
+
+temp="`sed -n ${line1}p $1`"
+xa=`echo $temp | awk '{ print $1 }'`
+ya=`echo $temp | awk '{ print $2 }'`
+za=`echo $temp | awk '{ print $3 }'`
+
+echo "atom 1:"
+echo $temp
+
+temp="`sed -n ${line2}p $1`"
+xb=`echo $temp | awk '{ print $1 }'`
+yb=`echo $temp | awk '{ print $2 }'`
+zb=`echo $temp | awk '{ print $3 }'`
+
+echo "atom 2:"
+echo $temp
+
+echo -en "distance: "
+echo "$xa $ya $za $xb $yb $zb $scale" | \
+	awk ' \
+	BEGIN {
+		X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"]
+		Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"]
+		Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
+	}	
+	{
+		X=sqrt(X1^2+X2^2+X3^2)
+		Y=sqrt(Y1^2+Y2^2+Y3^2)
+		Z=sqrt(Z1^2+Z2^2+Z3^2)
+		dx=$1-$4
+		dy=$2-$5
+		dz=$3-$6
+		if(dx>1/2)
+			dx-=1
+		if(dx<-1/2)
+			dx+=1
+		if(dy>1/2)
+			dy-=1
+		if(dy<-1/2)
+			dy+=1
+		if(dz>1/2)
+			dz-=1
+		if(dz<-1/2)
+			dz+=1
+		dxt=dx*X1+dy*Y1+dz*Z1
+		dyt=dx*X2+dy*Y2+dz*Z2
+		dzt=dx*X3+dy*Y3+dz*Z3
+		dist=sqrt(dxt^2+dyt^2+dzt^2)
+		dist*=$7
+		print dist
+	}'
+
+echo
+