/usr/share/votca/scripts/inverse/postadd_overwrite.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 | #! /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.
#
if [[ $1 = "--help" ]]; then
cat <<EOF
${0##*/}, version %version%
postadd overwrite script, overwrites potential of all other interactions with this one
Usage: ${0##*/} infile outfile
EOF
exit 0
fi
[[ -z $1 || -z $2 ]] && die "${0##*/}: Missing arguments"
critical cp "$1" "$2"
name=$(csg_get_interaction_property name)
tasklist=$(csg_get_interaction_property inverse.post_add)
#actually not possible, still checking
[[ -z $tasklist ]] && die "${0##*/}: Strange - how do you get here ?"
#has to be called at the end of postadd tasks and only at the end
[[ $tasklist =~ overwrite[[:space:]]*$ ]] || die "${0##*/}: Overwrite has to be called the last action in inverse.post_add"
step_nr=$(get_current_step_nr)
scheme=( $(csg_get_interaction_property inverse.post_add_options.overwrite.do) )
scheme_nr=$(( ($step_nr - 1 ) % ${#scheme[@]} ))
#this interaction will overwrite the others
if [ "${scheme[$scheme_nr]}" = 1 ]; then
names="$(csg_get_interaction_property --all name)"
for i in $names; do
[[ $i = $name ]] && continue
echo "Overwriting $i.pot.new with $1"
critical cp "$1" "$i.pot.new"
mark_done "post_add-$i"
done
fi
|