Merge branch 'leadoff'

[physik/posic.git] / vasp_tools / stdvis

diff --git a/vasp_tools/stdvis b/vasp_tools/stdvis
new file mode 100755 (executable)
index 0000000..4592d5a
--- /dev/null
+++ b/vasp_tools/stdvis
@@ -0,0 +1,180 @@
+#!/bin/bash
+
+if [ -z "$1" ]; then
+       echo "specify a directory ..."
+       exit
+fi
+
+if [ -z "$2" ]; then
+       type="default"
+else
+       type=$2
+fi
+
+if [ -z "$3" ]; then
+       trg="video"
+else
+       trg="video.*"
+fi
+
+if [ "$type" != "disp" ]; then
+
+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
+echo "type: 1 no rotation"
+./visualize -w 640 -h 480 -d $i \
+       -nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \
+       -b 0.0 0.0 0.0 1.0 1.0 1.0 \
+       -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+       -r 0.6 -A 1 217 1.9
+fi
+
+# first unit cell in each direction without rotation displaying mirrored atoms
+if [ "$type" = "1m" ]; then
+echo "type: 1 no rotation, mirrored"
+./visualize -w 640 -h 480 -d $i \
+       -nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
+       -b 0.0 0.0 0.0 1.0 1.0 1.0 \
+       -c 0.3 -1.7 0.9 -L 0.5 -1.0 0.5 \
+       -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+       -A 1 216 2.6
+       #-A 1 217 2.6
+       #-c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+fi
+
+# defect combination view 1
+if [ "$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 $i \
+       -nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
+       -b 0.0 0.0 0.0 1.0 1.0 1.0 \
+       -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+       -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+       -A 2 215 216 2.6
+fi
+
+# three unit cells in each direction without rotation
+if [ "$type" = "3" ]; then
+echo "type: 3 no rotation"
+./visualize -w 640 -h 480 -d $i \
+       -nll -0.20 -0.20 -0.20 -fur 3.20 3.20 3.20 \
+       -b 0.0 0.0 0.0 3.0 3.0 3.0 \
+       -c 2.3 -3.7 2.4 -L 1.5 -1.0 1.5 \
+       -r 0.6 -A 1 217 2.6
+fi
+
+# unti cell 3,0,2
+if [ "$type" = "3x2z" ]; then
+echo "type: 3x2z no rotation"
+./visualize -w 640 -h 480 -d $i \
+       -nll 1.8 -0.2 0.8 -fur 3.20 1.20 2.20 \
+       -b 2.0 0.0 1.0 3.0 1.0 2.0 \
+       -c 2.3 -3.7 2.4 -L 1.5 -1.0 1.5 \
+       -r 0.6
+fi
+
+# first unit cell rotated by 45 degrees about z-axis
+if [ "$type" = "1r" ]; then
+echo "type: 1 rotated"
+./visualize -w 640 -h 480 -d $i \
+       -nll -0.20 -0.70 -0.20 -fur 2.00 0.70 1.20 \
+       -c -0.5 -1.5 0.9 -L 1.0 0.0 0.5 \
+       -r 0.6
+       #-b 0.0 0.0 0.0 0.0 0.0 1.0 \
+fi
+
+# first unit cell rotated by 45 degrees displaying mirrored atoms
+if [ "$type" = "1rm" ]; then
+echo "type: 1 rotated, mirrored"
+./visualize -w 640 -h 480 -d $i \
+       -nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \
+       -b 0.0 0.0 0.0 1.0 1.0 1.0 \
+       -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+       -r 0.6 -m 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0 \
+       -A 1 193 1.9
+fi
+
+# three unit cells (rotated) in each direction displaying mirrored atoms
+if [ "$type" = "3rm" ]; then
+echo "type: 3 roted, mirrored"
+./visualize -w 640 -h 480 -d $i \
+       -nll -0.20 -0.20 -0.20 -fur 3.20 3.20 3.20 \
+       -b 0.0 0.0 0.0 3.0 3.0 3.0 \
+       -c 1.3 -3.7 2.4 -L 1.5 -1.0 1.5 \
+       -r 0.6 -m 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0
+fi
+
+# x: 2,3 y 3 z 1,2
+if [ "$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
+
+else
+
+# 100 db in type 1 sc (insdide sc)
+for i in $1/video/atomic_conf_*.xyz; do
+       displace=`echo $i | awk -F_ '{ print $7 }' | sed 's/\.xyz//'`
+       echo "$i $displace ..."
+./visualize -w 640 -h 480 -d $i \
+       -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 -B 0.1 -D $displace -m 2.0 -2.0 0.0 2.0 2.0 0.0 0.0 0.0 3.0
+done
+
+fi
+
+#mplayer $1/video/md.avi
+