From: hackbard Date: Tue, 18 Nov 2008 12:21:51 +0000 (+0100) Subject: aded visual atoms script ... X-Git-Url: https://hackdaworld.org/gitweb/?a=commitdiff_plain;ds=sidebyside;h=9724c27ae4c4247b40d275f389a54d9fa02fa677;p=physik%2Fposic.git aded visual atoms script ... --- diff --git a/visual_atoms_script b/visual_atoms_script new file mode 100755 index 0000000..2b7f55f --- /dev/null +++ b/visual_atoms_script @@ -0,0 +1,33 @@ +#!/bin/bash + +rm -f $5/va_*.* + +((count=0)) + +./search_bonds $1 $2 $3 $4 | grep ' # atoms' | while read a b c d e f; do + + ca=`echo $c | awk -F/ '{ print $1}'` + ma=`echo $d | awk -F/ '{ print $1}'` + + ./visual_atoms $1 $ca 12.0 5.429 $ma | \ + grep ^[A-Z] > $5/va_${count}.xyz + + which povray + ret=$? + if [ "$ret" = "0" ]; then + ./visualize -w 640 -h 480 -d $5/va_${count}.xyz \ + -nll -0.76 -0.76 -0.76 -fur 0.76 0.76 0.76 \ + -b -0.5 -0.5 -0.5 0.5 0.5 0.5 \ + -c -0.2 -2.0 0.6 -L 0 0 -0.1 \ + -r 0.6 -B 0.1 + fi + + echo -en "$count " + + ((count+=1)) +done + +echo "done" + +qiv $5/va_*.png +