/usr/share/xcrysden/scripts/gzmat2xsf.sh is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o755.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 | #!/bin/sh
#############################################################################
# Author: #
# ------ #
# Anton Kokalj Email: Tone.Kokalj@ijs.si #
# Department of Physical and Organic Chemistry Phone: x 386 1 477 3523 #
# Jozef Stefan Institute Fax: x 386 1 477 3811 #
# Jamova 39, SI-1000 Ljubljana #
# SLOVENIA #
# #
# Source: $XCRYSDEN_TOPDIR/scripts/gzmat2xsf.sh
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
# set locales to C
LANG=C
LC_ALL=C
export LANG LC_ALL
BABEL=${BABEL:-babel}
# ------------------------------------------------------------------------
# this is an experimental Gaussian Z-Matrix To XSF converter. Use at
# your own risk.
#
# REQUIRES babel !!!
#
#
# Usage: g98toxsf.sh G98-output > XSF-file
# or
# g98toxsf.sh < G98-output > XSF-file
#
# ------------------------------------------------------------------------
if [ $# -eq 0 ]; then
input=-
elif [ $# -eq 1 ]; then
input=$1
else
echo "
Usage: g98toxsf.sh G98-output > XSF-file
or
g98toxsf.sh < G98-output > XSF-file
"
exit 1
fi
cat $input | awk '
/^#/ { comdeck=1; }
/\*\*\*\*/ {
if (after_comment) {
exit 0;
}
}
/a*/ {
print;
if ( comdeck==1 && $1 !~ /^#/ ) {
after_comment=1;
getline; print;
getline; print; # this is comment line
comdeck=0;
}
}' > gzmat.$$
$BABEL -igzmat gzmat.$$ -oxyz | awk 'BEGIN {getline; getline; print "ATOMS";}
{ if (toupper($1) != "X") print; }'
rm -f gzmat.$$
exit 0
|