From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 18 Nov 2008 12:21:51 +0000 (+0100)
Subject: aded visual atoms script ...
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;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
+