From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Thu, 8 Oct 2009 14:07:27 +0000 (+0200)
Subject: added fractional output (search bonds) + video{.*} feature (stdvis)
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=170485f4072200994932e5675bad4e6e3d35b4e6;p=physik%2Fposic.git

added fractional output (search bonds) + video{.*} feature (stdvis)
---

diff --git a/vasp_tools/search_bonds b/vasp_tools/search_bonds
index 88051ee..5fa2e93 100755
--- a/vasp_tools/search_bonds
+++ b/vasp_tools/search_bonds
@@ -91,11 +91,15 @@ while [ "1" ]; do
 			BEGIN {
 			dxt=0; dyt=0; dzt=0
 			dx=0; dy=0; dz=0; dist=0
+			X=0; Y=0; Z=0
 			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
@@ -117,10 +121,10 @@ while [ "1" ]; do
 			dist=sqrt(dxt^2+dyt^2+dzt^2)
 			dist*=$7
 			if((dist>=($8-$9))&&(dist<=($8+$9))) {
-				print "\n"
+				print ""
 				print $1 " " $2 " " $3
 				print $4 " " $5 " " $6 " (" dist " - " $8 ")"
-				print dx " " dy " " dz " " dxt " " dyt " " dzt
+				print "displace: " dx*X " " dy*Y " " dz*Z
 			}
 			}'
 		fi
diff --git a/vasp_tools/stdvis b/vasp_tools/stdvis
index b5685ec..0f30678 100755
--- a/vasp_tools/stdvis
+++ b/vasp_tools/stdvis
@@ -11,9 +11,15 @@ else
 	type=$2
 fi
 
+if [ -z "$3" ]; then
+	trg="video"
+else
+	type="video.*"
+fi
+
 if [ "$type" != "disp" ]; then
 
-for i in $1/video*; do
+for i in $1/$trg; do
 
 	if [ -f $i/stdvis ]; then
 		echo "$i already visualized ..."
@@ -36,11 +42,22 @@ fi
 if [ "$type" = "1m" ]; then
 echo "type: 1 no rotation, mirrored"
 ./visualize -w 640 -h 480 -d $i \
-	-nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \
+	-nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
+	-b 0.0 0.0 0.0 1.0 1.0 1.0 \
+	-c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+	-r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+	-A 1 217 2.6
+fi
+
+# first unit cell in each direction without rotation displaying mirrored atoms
+if [ "$type" = "1m2" ]; then
+echo "type: 1 no rotation, mirrored, displaying bonds of the 2 C atoms"
+./visualize -w 640 -h 480 -d $i \
+	-nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
 	-b 0.0 0.0 0.0 1.0 1.0 1.0 \
 	-c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
 	-r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
-	-A 2 217 218 1.9
+	-A 2 217 218 2.6
 fi
 
 # three unit cells in each direction without rotation