4 echo "specify a directory ..."
20 if [ "$type" != "disp" ]; then
24 if [ -f $i/stdvis ]; then
25 echo "$i already visualized ..."
31 # first unit cell in each direction without rotation
32 if [ "$type" = "default" -o "$type" = "1" ]; then
33 echo "type: 1 no rotation"
34 ./visualize -w 640 -h 480 -d $i \
35 -nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \
36 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
37 -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
41 # first unit cell in each direction without rotation displaying mirrored atoms
42 if [ "$type" = "1m" ]; then
43 echo "type: 1 no rotation, mirrored"
44 ./visualize -w 640 -h 480 -d $i \
45 -nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
46 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
47 -c 0.3 -1.7 0.9 -L 0.5 -1.0 0.5 \
48 -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
51 #-c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
54 # defect combination view 1
55 if [ "$type" = "dc1" ]; then
56 echo "type: defect combination 1, mirrored"
57 ./visualize -w 640 -h 480 -d $i \
58 -nll -0.20 -0.20 -0.80 -fur 1.20 1.20 1.20 \
59 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
60 -c 0.3 -1.7 0.9 -L 0.5 -1.0 0.5 \
61 -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
65 # first unit cell in each direction without rotation displaying mirrored atoms
66 if [ "$type" = "x1y1z13" ]; then
67 echo "type: x1y1z13, mirrored"
68 ./visualize -w 640 -h 480 -d $i \
69 -nll -0.20 -0.20 -1.20 -fur 1.20 1.20 1.20 \
70 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
71 -c 0.3 -1.7 0.4 -L 0.5 -1.0 0 \
72 -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
77 # first unit cell in each direction without rotation displaying mirrored atoms
78 if [ "$type" = "1m2" ]; then
79 echo "type: 1 no rotation, mirrored, displaying bonds of the 2 C atoms"
80 ./visualize -w 640 -h 480 -d $i \
81 -nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
82 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
83 -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
84 -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
88 if [ "$type" = "1m2dv" ]; then
89 echo "type: 1 no rotation, mirrored, displaying bonds of db and vac"
90 ./visualize -w 640 -h 480 -d $i \
91 -nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
92 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
93 -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
94 -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
98 # three unit cells in each direction without rotation
99 if [ "$type" = "3" ]; then
100 echo "type: 3 no rotation"
101 ./visualize -w 640 -h 480 -d $i \
102 -nll -0.20 -0.20 -0.20 -fur 3.20 3.20 3.20 \
103 -b 0.0 0.0 0.0 3.0 3.0 3.0 \
104 -c 2.3 -3.7 2.4 -L 1.5 -1.0 1.5 \
109 if [ "$type" = "3x2z" ]; then
110 echo "type: 3x2z no rotation"
111 ./visualize -w 640 -h 480 -d $i \
112 -nll 1.8 -0.2 0.8 -fur 3.20 1.20 2.20 \
113 -b 2.0 0.0 1.0 3.0 1.0 2.0 \
114 -c 2.3 -3.7 2.4 -L 1.5 -1.0 1.5 \
118 # first unit cell rotated by 45 degrees about z-axis
119 if [ "$type" = "1r" ]; then
120 echo "type: 1 rotated"
121 ./visualize -w 640 -h 480 -d $i \
122 -nll -0.20 -0.70 -0.20 -fur 2.00 0.70 1.20 \
123 -c -0.5 -1.5 0.9 -L 1.0 0.0 0.5 \
125 #-b 0.0 0.0 0.0 0.0 0.0 1.0 \
128 # first unit cell rotated by 45 degrees displaying mirrored atoms
129 if [ "$type" = "1rm" ]; then
130 echo "type: 1 rotated, mirrored"
131 ./visualize -w 640 -h 480 -d $i \
132 -nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \
133 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
134 -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
135 -r 0.6 -m 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0 \
139 # three unit cells (rotated) in each direction displaying mirrored atoms
140 if [ "$type" = "3rm" ]; then
141 echo "type: 3 roted, mirrored"
142 ./visualize -w 640 -h 480 -d $i \
143 -nll -0.20 -0.20 -0.20 -fur 3.20 3.20 3.20 \
144 -b 0.0 0.0 0.0 3.0 3.0 3.0 \
145 -c 1.3 -3.7 2.4 -L 1.5 -1.0 1.5 \
146 -r 0.6 -m 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0
150 if [ "$type" = "x123y3z123" ]; then
151 echo "type: x: 1,2,3 y 3 z 1,2,3"
152 ./visualize -w 640 -h 480 -d $i \
153 -nll -0.20 1.80 -0.20 -fur 3.20 3.20 3.20 \
154 -b 1.0 2.0 1.0 2.0 3.0 2.0 \
155 -c 1.8 -1.7 2.2 -L 1.6 2.5 1.7 \
156 -r 0.6 -A 1 217 2.6 \
157 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0
166 # 100 db in type 1 sc (insdide sc)
167 for i in $1/video/atomic_conf_*.xyz; do
168 displace=`echo $i | awk -F_ '{ print $7 }' | sed 's/\.xyz//'`
169 echo "$i $displace ..."
170 ./visualize -w 640 -h 480 -d $i \
171 -nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \
172 -b 0.0 0.0 0.0 1.0 1.0 1.0 \
173 -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
174 -r 0.6 -B 0.1 -D $displace -m 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0
179 #mplayer $1/video/md.avi