X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fstdvis;h=4592d5ad4f655935e3a66088b5674cecf7c5b818;hp=2c1dd5acf952f17fed8521a649f5133ae20357cc;hb=6c7a8d2d85ad35d61f025daa2dc18eab520b4281;hpb=fffc99f971f0c08afc6afdf53f784be76e688636

diff --git a/vasp_tools/stdvis b/vasp_tools/stdvis
index 2c1dd5a..4592d5a 100755
--- a/vasp_tools/stdvis
+++ b/vasp_tools/stdvis
@@ -11,10 +11,22 @@ else
 	type=$2
 fi
 
+if [ -z "$3" ]; then
+	trg="video"
+else
+	trg="video.*"
+fi
+
 if [ "$type" != "disp" ]; then
 
-for i in $1/video*; do
+for i in $1/$trg; do
 
+	if [ -f $i/stdvis ]; then
+		echo "$i already visualized ..."
+		continue
+	else
+		touch $i/stdvis
+	fi
 
 # first unit cell in each direction without rotation
 if [ "$type" = "default" -o "$type" = "1" ]; then
@@ -23,17 +35,64 @@ 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
+	-r 0.6 -A 1 217 1.9
 fi
 
 # first unit cell in each direction without rotation displaying mirrored atoms
 if [ "$type" = "1m" ]; then
 echo "type: 1 no rotation, mirrored"
 ./visualize -w 640 -h 480 -d $i \
-	-nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \
+	-nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
+	-b 0.0 0.0 0.0 1.0 1.0 1.0 \
+	-c 0.3 -1.7 0.9 -L 0.5 -1.0 0.5 \
+	-r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+	-A 1 216 2.6
+	#-A 1 217 2.6
+	#-c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+fi
+
+# defect combination view 1
+if [ "$type" = "dc1" ]; then
+echo "type: defect combination 1, mirrored"
+./visualize -w 640 -h 480 -d $i \
+	-nll -0.20 -0.20 -0.80 -fur 1.20 1.20 1.20 \
+	-b 0.0 0.0 0.0 1.0 1.0 1.0 \
+	-c 0.3 -1.7 0.9 -L 0.5 -1.0 0.5 \
+	-r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+	-A 2 217 218 2.6
+fi
+
+# first unit cell in each direction without rotation displaying mirrored atoms
+if [ "$type" = "x1y1z13" ]; then
+echo "type: x1y1z13, mirrored"
+./visualize -w 640 -h 480 -d $i \
+	-nll -0.20 -0.20 -1.20 -fur 1.20 1.20 1.20 \
+	-b 0.0 0.0 0.0 1.0 1.0 1.0 \
+	-c 0.3 -1.7 0.4 -L 0.5 -1.0 0 \
+	-r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+	-A 1 217 2.6
+	#-A 2 109 217 2.6
+fi
+
+# first unit cell in each direction without rotation displaying mirrored atoms
+if [ "$type" = "1m2" ]; then
+echo "type: 1 no rotation, mirrored, displaying bonds of the 2 C atoms"
+./visualize -w 640 -h 480 -d $i \
+	-nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
+	-b 0.0 0.0 0.0 1.0 1.0 1.0 \
+	-c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+	-r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+	-A 2 217 218 2.6
+fi
+
+if [ "$type" = "1m2dv" ]; then
+echo "type: 1 no rotation, mirrored, displaying bonds of db and vac"
+./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
+	-r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+	-A 2 215 216 2.6
 fi
 
 # three unit cells in each direction without rotation
@@ -43,7 +102,7 @@ echo "type: 3 no rotation"
 	-nll -0.20 -0.20 -0.20 -fur 3.20 3.20 3.20 \
 	-b 0.0 0.0 0.0 3.0 3.0 3.0 \
 	-c 2.3 -3.7 2.4 -L 1.5 -1.0 1.5 \
-	-r 0.6
+	-r 0.6 -A 1 217 2.6
 fi
 
 # unti cell 3,0,2
@@ -70,11 +129,11 @@ 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
@@ -87,6 +146,17 @@ echo "type: 3 roted, mirrored"
 	-r 0.6 -m 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0
 fi
 
+# x: 2,3 y 3 z 1,2
+if [ "$type" = "x123y3z123" ]; then
+echo "type: x: 1,2,3 y 3 z 1,2,3"
+./visualize -w 640 -h 480 -d $i \
+	-nll -0.20 1.80 -0.20 -fur 3.20 3.20 3.20 \
+	-b 1.0 2.0 1.0 2.0 3.0 2.0 \
+	-c 1.8 -1.7 2.2 -L 1.6 2.5 1.7 \
+	-r 0.6 -A 1 217 2.6 \
+        -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0
+fi
+
 ./ppm2avi $i
 
 done