/usr/share/votca/scripts/inverse/optimizer_parameters_to_potential.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 | #! /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 single potential (.pot.new) out a parameter value string (1st argument)
Usage: ${0##*/} parametervalues
EOF
exit 0
fi
[[ -z $1 ]] && die "${0##*/}: missing argument"
name=$(csg_get_interaction_property name)
parameters=( $(csg_get_interaction_property --all inverse.optimizer.parameters) )
[[ $(( $# - 2 )) -ne ${#parameters[@]} ]] && die "${0##*/}: length of parameter string ($#) does not match number of interactions (${#parameters[@]})"
what=$(has_duplicate "${parameters[@]}") && die "${0##*/}: the parameter $what appears twice"
para=()
for ((i=1;i<=${#parameters[@]};i++)); do
para[${#para[@]}]="--var"
para[${#para[@]}]="${parameters[$i-1]}=${!i}"
done
fct=$(csg_get_interaction_property inverse.optimizer.function)
header=$(csg_get_interaction_property --allow-empty inverse.optimizer.functionfile)
min="$(csg_get_interaction_property min)"
step="$(csg_get_interaction_property step)"
max="$(csg_get_interaction_property max)"
if [[ -z $header ]]; then
do_external table functional "${para[@]}" --fct "${fct}" --grid "${min}:${step}:${max}" "${name}.pot.new"
else
[[ -f $(get_main_dir)/${header} ]] || die "${0##*/}: Could not find function headerfile '$header' in maindir"
do_external table functional "${para[@]}" --fct "${fct}" --grid "${min}:${step}:${max}" --headerfile "$(get_main_dir)/${header}" "${name}.pot.new"
fi
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