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

[physik/posic.git] / vasp_tools / stdvis

diff --git a/vasp_tools/stdvis b/vasp_tools/stdvis
index 8a4d86e..0f30678 100755 (executable)
--- a/vasp_tools/stdvis
+++ b/vasp_tools/stdvis
@@ -11,10 +11,22 @@ 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 ..."
+               continue
+       else
+               touch $i/stdvis
+       fi
 
 # first unit cell in each direction without rotation
 if [ "$type" = "default" -o "$type" = "1" ]; then
@@ -23,7 +35,29 @@ 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 $i \
+       -nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \
+       -b 0.0 0.0 0.0 1.0 1.0 1.0 \
+       -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \
+       -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \
+       -A 1 217 2.6
+fi
+
+# first unit cell in each direction without rotation displaying mirrored atoms
+if [ "$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 2.6
 fi
 
 # three unit cells in each direction without rotation
@@ -56,19 +90,20 @@ echo "type: 1 rotated"
        #-b 0.0 0.0 0.0 0.0 0.0 1.0 \
 fi
 
-# first unit cell displaying mirrored atoms
-if [ "$type" = "1m" ]; then
-echo "type: 1 no rotation, mirrored"
+# first unit cell rotated by 45 degrees displaying mirrored atoms
+if [ "$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
+       -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 in each direction displaying mirrored atoms
-if [ "$type" = "3m" ]; then
-echo "type: 3 no rotation, mirrored"
+# three unit cells (rotated) in each direction displaying mirrored atoms
+if [ "$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 \