/usr/share/votca/scripts/inverse/calc_kbint.sh is in votca-csg-scripts 1.3.0-3.
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 | #! /bin/bash
#
# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
clean=no
show_help () {
cat <<EOF
${0##*/}, version %version%
This script calculates the Kirkwood-Buff integral out of the rdf
Usage: ${0##*/} [options] infile outfile
Allowed options:
--help show this help
--clean remove all intermediate temp files
EOF
}
### begin parsing options
shopt -s extglob
while [[ ${1} = --* ]]; do
case $1 in
--clean)
clean="yes"
shift ;;
--help)
show_help
exit 0;;
*)
die "Unknown option '$1'";;
esac
done
[[ -z $1 || -z $2 ]] && die "${0##*/}: Missing arguments"
[[ -f $1 ]] || die "${0##*/}: $1 not found"
tmpfile=$(critical mktemp "$1".preint.XXX)
four_pi="12.5663706"
do_external table linearop "$1" "$tmpfile" "${four_pi}" "-${four_pi}"
do_external table integrate --from left --sphere "$tmpfile" "$2"
if [[ $clean = "yes" ]]; then
rm -f "${tmpfile}"
fi
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