From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 29 Sep 2009 15:06:24 +0000 (+0200)
Subject: support bonds for more than one atom
X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=d13da35aeda0b12006d4568b271b26c8d9365c5a;p=physik%2Fposic.git

support bonds for more than one atom
---

diff --git a/vasp_tools/stdvis b/vasp_tools/stdvis
index c108a8d..b5685ec 100755
--- a/vasp_tools/stdvis
+++ b/vasp_tools/stdvis
@@ -29,7 +29,7 @@ echo "type: 1 no rotation"
 	-nll -0.20 -0.20 -0.50 -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 -A 193 1.9
+	-r 0.6 -A 1 217 1.9
 fi
 
 # first unit cell in each direction without rotation displaying mirrored atoms
@@ -40,7 +40,7 @@ echo "type: 1 no rotation, mirrored"
 	-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 193 1.9
+	-A 2 217 218 1.9
 fi
 
 # three unit cells in each direction without rotation
@@ -77,11 +77,11 @@ fi
 if [ "$type" = "1rm" ]; then
 echo "type: 1 rotated, mirrored"
 ./visualize -w 640 -h 480 -d $i \
-	-nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
+	-nll -0.20 -0.20 -0.50 -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 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0 \
-	-A 193 1.9
+	-A 1 193 1.9
 fi
 
 # three unit cells (rotated) in each direction displaying mirrored atoms
diff --git a/vasp_tools/visualize b/vasp_tools/visualize
index 793e72e..1ed430c 100755
--- a/vasp_tools/visualize
+++ b/vasp_tools/visualize
@@ -71,8 +71,13 @@ while [ "$1" ]; do
 				my1=$5; my2=$6; my3=$7;
 				mz1=$8; mz2=$9; mz3=${10};
 				mirror=1;		shift 10;;
-		-A)		ab=1;
-				anr=$2; cutoff=$3;	shift 3;;
+		-A)		ab=$2;			shift 2;
+				((cnt=1))
+				while [ $cnt -le $ab ]; do
+					anr[$cnt]=$1;	shift 1;
+					((cnt+=1))
+				done
+				cutoff=$1;		shift 1;;
 		*)
 				echo "options:"
 				echo "########"
@@ -351,7 +356,11 @@ EOF
 	fi
 
 	# auto bonds
-	if [ "$ab" = "1" ]; then
+	if [ "$ab" != "0" ]; then
+		((cnt=1))
+		while [ $cnt -le $ab ]; do
+			anr=${anr[$cnt]}
+
 		((tmp=anr+1))
 		line="`sed -n ${tmp}p $file`"
 		aX=`echo $line | awk '{ print $2 }'`
@@ -409,6 +418,9 @@ EOF
 			}
 
 		}' >> temp.pov
+
+			((cnt+=1))
+		done
 	fi
 
 	# add camera and light source