/usr/share/votca/scripts/inverse/optimizer_state_to_mapping.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 | #! /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%
This script generates a mapping for the reference mapping from the parameters of the active in input state using the mapping template
Usage: ${0##*/} input
EOF
exit 0
fi
[[ -z $1 ]] && die "${0##*/}: missing argument"
input="$1"
[[ -f $input ]] || die "${0##*/}: Could not read $input"
name="$(csg_get_interaction_property name)"
if [[ $(csg_get_interaction_property inverse.optimizer.mapping.change) = no ]]; then
echo "Interaction $name does not change the reference mapping"
exit 0
fi
line="$(critical sed -n '/active$/{=;q}' "$input")"
[[ -z $line ]] && die "${0##*/}: not could find a active line in $input"
is_int "$line" || die "${0##*/}: Strange - $line should be a number"
values=( $(sed -n "${line}p" "$input") )
parameters=( $(csg_get_interaction_property --all inverse.optimizer.parameters) )
[[ $(( ${#values[@]} - 2 )) -ne ${#parameters[@]} ]] && die "${0##*/}: length of parameter string (${#values[@]}) does not match number of interactions (${#parameters[@]})"
what=$(has_duplicate "${parameters[@]}") && die "${0##*/}: the parameter $what appears twice"
template="$(csg_get_interaction_property inverse.optimizer.mapping.template)"
output="$(csg_get_interaction_property inverse.optimizer.mapping.output)"
cp_from_main_dir --rename "${template}" "${output}"
for ((i=0;i<${#parameters[@]};i++)); do
echo "Replacing @${parameters[$i]}@ with ${values[$i]} in $output"
critical sed -i -e "s/@${parameters[$i]}@/${values[$i]}/g" "${output}"
done
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