From 4b51fdc9537cc3bf389d7b596bc8dbd973ad157e Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 27 Jan 2010 18:08:30 +0100
Subject: [PATCH] added angle calc (acos problem still existing)

---
 vasp_tools/angle_calc | 99 +++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 99 insertions(+)
 create mode 100755 vasp_tools/angle_calc

diff --git a/vasp_tools/angle_calc b/vasp_tools/angle_calc
new file mode 100755
index 0000000..da01dfb
--- /dev/null
+++ b/vasp_tools/angle_calc
@@ -0,0 +1,99 @@
+#!/bin/bash
+
+file=$1
+atom=$2
+btom=$3
+ctom=$4
+
+((offset=8))
+
+scale=`sed -n 2p $file`
+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
+
+((line1=atom+offset))
+((line2=btom+offset))
+((line3=ctom+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 }'`
+
+temp="`sed -n ${line2}p $1`"
+xb=`echo $temp | awk '{ print $1 }'`
+yb=`echo $temp | awk '{ print $2 }'`
+zb=`echo $temp | awk '{ print $3 }'`
+
+temp="`sed -n ${line3}p $1`"
+xc=`echo $temp | awk '{ print $1 }'`
+yc=`echo $temp | awk '{ print $2 }'`
+zc=`echo $temp | awk '{ print $3 }'`
+
+echo -en "angle: "
+echo "$xa $ya $za $xb $yb $zb $xc $yc $zc $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"]
+		pi=3.14159265
+	}	
+	{
+		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
+		Dx=$1-$7
+		Dy=$2-$8
+		Dz=$3-$9
+		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
+		Dxt=Dx*X1+Dy*Y1+Dz*Z1
+		Dyt=Dx*X2+Dy*Y2+Dz*Z2
+		Dzt=Dx*X3+Dy*Y3+Dz*Z3
+		sp=dxt*Dxt+dyt*Dyt+dzt*Dzt
+		d=sqrt(dxt^2+dyt^2+dzt^2)
+		D=sqrt(Dxt^2+Dyt^2+Dzt^2)
+		print 180.0/pi*acos2(sp/(d*D))
+	}'
+
+echo
+
-- 
2.20.1