#!/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