From: hackbard Date: Thu, 8 Oct 2009 14:07:27 +0000 (+0200) Subject: added fractional output (search bonds) + video{.*} feature (stdvis) X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;h=170485f4072200994932e5675bad4e6e3d35b4e6;p=physik%2Fposic.git added fractional output (search bonds) + video{.*} feature (stdvis) --- diff --git a/vasp_tools/search_bonds b/vasp_tools/search_bonds index 88051ee..5fa2e93 100755 --- a/vasp_tools/search_bonds +++ b/vasp_tools/search_bonds @@ -91,11 +91,15 @@ while [ "1" ]; do BEGIN { dxt=0; dyt=0; dzt=0 dx=0; dy=0; dz=0; dist=0 + X=0; Y=0; Z=0 X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"] Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"] Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"] } { + X=sqrt(X1^2+X2^2+X3^2) + Y=sqrt(Y1^2+Y2^2+Y3^2) + Z=sqrt(Z1^2+Z2^2+Z3^2) dx=$1-$4 dy=$2-$5 dz=$3-$6 @@ -117,10 +121,10 @@ while [ "1" ]; do dist=sqrt(dxt^2+dyt^2+dzt^2) dist*=$7 if((dist>=($8-$9))&&(dist<=($8+$9))) { - print "\n" + print "" print $1 " " $2 " " $3 print $4 " " $5 " " $6 " (" dist " - " $8 ")" - print dx " " dy " " dz " " dxt " " dyt " " dzt + print "displace: " dx*X " " dy*Y " " dz*Z } }' fi diff --git a/vasp_tools/stdvis b/vasp_tools/stdvis index b5685ec..0f30678 100755 --- a/vasp_tools/stdvis +++ b/vasp_tools/stdvis @@ -11,9 +11,15 @@ 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 ..." @@ -36,11 +42,22 @@ fi if [ "$type" = "1m" ]; then echo "type: 1 no rotation, mirrored" ./visualize -w 640 -h 480 -d $i \ - -nll -0.20 -0.20 -0.50 -fur 1.20 1.20 1.20 \ + -nll -0.20 -0.20 -0.20 -fur 1.20 1.20 1.20 \ + -b 0.0 0.0 0.0 1.0 1.0 1.0 \ + -c 0.8 -1.7 0.9 -L 0.5 -1.0 0.5 \ + -r 0.6 -m 3.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 3.0 \ + -A 1 217 2.6 +fi + +# first unit cell in each direction without rotation displaying mirrored atoms +if [ "$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 1.9 + -A 2 217 218 2.6 fi # three unit cells in each direction without rotation