From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 23 Mar 2010 16:38:33 +0000 (+0100)
Subject: some checkins
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=8524173a28f2c22a539ef1b0910a1136d9cb254b;p=physik%2Fposic.git

some checkins
---

diff --git a/vasp_tools/disp_calc b/vasp_tools/disp_calc
index 253226f..00ef43e 100755
--- a/vasp_tools/disp_calc
+++ b/vasp_tools/disp_calc
@@ -126,10 +126,26 @@ results=`echo "$xa $ya $za $scale" | \
 		Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
 	}	
 	{
-		X=sqrt(X1^2+X2^2+X3^2)*$4
-		Y=sqrt(Y1^2+Y2^2+Y3^2)*$4
-		Z=sqrt(Z1^2+Z2^2+Z3^2)*$4
-		print $1*X " " $2*Y " " $3*Z
+		X=sqrt(X1^2+X2^2+X3^2)
+		Y=sqrt(Y1^2+Y2^2+Y3^2)
+		Z=sqrt(Z1^2+Z2^2+Z3^2)
+		x=$1*X
+		if(x>1.0)
+			x-=1.0;
+		if(x<-1.0)
+			x+=1.0;
+		y=$2*Y
+		if(y>1.0)
+			y-=1.0;
+		if(y<-1.0)
+			y+=1.0;
+		z=$3*Z
+		if(z>1.0)
+			z-=1.0;
+		if(z<-1.0)
+			z+=1.0;
+
+		print x*$4 " " y*$4 " " z*$4
 	}'`
 
 xi=`echo $results | awk '{ print $1 }'`
diff --git a/vasp_tools/search_bonds b/vasp_tools/search_bonds
index 5fa2e93..29b6d1c 100755
--- a/vasp_tools/search_bonds
+++ b/vasp_tools/search_bonds
@@ -86,7 +86,7 @@ while [ "1" ]; do
 			yb=`echo $tmpb | awk '{ print $2 }'`
 			zb=`echo $tmpb | awk '{ print $3 }'`
 
-			echo "$xa $ya $za $xb $yb $zb $scale $len $delta" | \
+			echo "$xa $ya $za $xb $yb $zb $scale $len $delta $count $ic" | \
 			awk ' \
 			BEGIN {
 			dxt=0; dyt=0; dzt=0
@@ -122,6 +122,7 @@ while [ "1" ]; do
 			dist*=$7
 			if((dist>=($8-$9))&&(dist<=($8+$9))) {
 				print ""
+				print "atoms: " $10 " - " $11
 				print $1 " " $2 " " $3
 				print $4 " " $5 " " $6 " (" dist " - " $8 ")"
 				print "displace: " dx*X " " dy*Y " " dz*Z
diff --git a/vasp_tools/visualize_contcar b/vasp_tools/visualize_contcar
index 611ed6d..61ed143 100755
--- a/vasp_tools/visualize_contcar
+++ b/vasp_tools/visualize_contcar
@@ -49,6 +49,7 @@ mx1=0; mx2=0; mx3=0;
 my1=0; my2=0; my3=0;
 mz1=0; mz2=0; mz3=0;
 ab=0
+sym=0
 
 # parse argv
 
@@ -81,6 +82,7 @@ while [ "$1" ]; do
 					((cnt+=1))
 				done
 				cutoff=$1;		shift 1;;
+		-s)		sym=$2;			shift 2;;
 		*)
 				echo "options:"
 				echo "########"
@@ -107,6 +109,9 @@ while [ "$1" ]; do
 				echo "  -l <x> <y> <z> (light source)"
 				echo "bonds:"
 				echo "  -ab <atom number> <cutoff> (auto bonds)"
+				echo "symmetry:"
+				echo "  -s <sym nr>"
+				echo "     1: sym by <1 -1 0> at 1/4 <1 1 0>"
 				exit 1;;
 	esac
 done
@@ -221,6 +226,8 @@ EOF
 	
 	export x0 y0 z0 x1 y1 z1 radius
 
+	export sym
+
 	# atoms
 	((count=1))
 	checktsd=`sed -n 7p $file | awk '{ print $1 }'`
@@ -263,6 +270,7 @@ EOF
 			Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"];
 			radius=ENVIRON["radius"]; scale=ENVIRON["scale"];
 			color=ENVIRON["color"]
+			sym=ENVIRON["sym"]
 			x=0; y=0; z=0;
 			xt=0; yt=0; zt=0;
 			i=0; j=0; k=0;
@@ -274,6 +282,15 @@ EOF
 
 			nx=$1+i; ny=$2+j; nz=$3+k;
 
+			if(sym==1) {
+				xt=nx-1.0/12.0;
+				yt=ny-1.0/12.0;
+				nx=-yt;
+				ny=-xt;
+				nx+=1.0/12.0;
+				ny+=1.0/12.0;
+			}
+
 			xt=nx*X1+ny*Y1+nz*Z1;
 			yt=nx*X2+ny*Y2+nz*Z2;
 			zt=nx*X3+ny*Y3+nz*Z3;
@@ -347,6 +364,7 @@ EOF
 			Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"];
 			Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"];
 			bcr=ENVIRON["bcr"]; scale=ENVIRON["scale"];
+			sym=ENVIRON["sym"];
 			}
 			{
 				for(i=-1;i<=1;i++) {
@@ -358,6 +376,16 @@ EOF
 						for(ik=-1;ik<=1;ik++) {
 	
 				nx=$1+i; ny=$2+j; nz=$3+k;
+
+				if(sym==1) {
+					xt=nx-1.0/12.0;
+					yt=ny-1.0/12.0;
+					nx=-yt;
+					ny=-xt;
+					nx+=1.0/12.0;
+					ny+=1.0/12.0;
+				}
+
 				xt=nx*X1+ny*Y1+nz*Z1;
 				yt=nx*X2+ny*Y2+nz*Z2;
 				zt=nx*X3+ny*Y3+nz*Z3;
@@ -369,6 +397,16 @@ EOF
 				   (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
 
 				inx=$4+ii; iny=$5+ij; inz=$6+ik;
+
+				if(sym==1) {
+					ixt=inx-1.0/12.0;
+					iyt=iny-1.0/12.0;
+					inx=-iyt;
+					iny=-ixt;
+					inx+=1.0/12.0;
+					iny+=1.0/12.0;
+				}
+
 				ixt=inx*X1+iny*Y1+inz*Z1;
 				iyt=inx*X2+iny*Y2+inz*Z2;
 				izt=inx*X3+iny*Y3+inz*Z3;
@@ -378,6 +416,9 @@ EOF
 
 				dist=sqrt((xt-ixt)^2+(yt-iyt)^2+(zt-izt)^2);
 
+				if((ixt>=x0)&&(iyt>=y0)&&(izt>=z0)&&\
+				   (ixt<=x1)&&(iyt<=y1)&&(izt<=z1)) {
+
 				#if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
 				#   (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
 					if(dist<=$7) {
@@ -389,6 +430,8 @@ EOF
 					}
 				#}
 
+				}
+
 				}
 	
 						}