/usr/share/votca/scripts/inverse/update_optimizer_single.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 | #! /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:
- calculates the new property
- compares it to the target property and calculates the target function accordingly
Usage: ${0##*/}
EOF
exit 0
fi
name=$(csg_get_interaction_property name)
targets=( $(csg_get_interaction_property inverse.optimizer.targets) )
weights=( $(csg_get_interaction_property inverse.optimizer.target_weights) )
[[ ${#targets[@]} -eq ${#weights[@]} ]] || die "${0##*/}: Number of targets (${#targets[@]}) differ from number of weights (${#weights[@]})"
sim_prog="$(csg_get_property cg.inverse.program)"
sum=0
for ((i=0;i<${#targets[@]};i++)); do
do_external optimizer_target "${targets[$i]}"
out="${name}.${targets[$i]}.conv"
[[ -f "${out}" ]] || die "${0##*/}: Could not find '${out}'"
val="$(<$out)"
is_num "$val" || die "${0##*/}: Content of $out was not a number"
x=$(csg_calc ${val} "*" "${weights[$i]}")
sum=$(csg_calc "$sum" + "$x")
done
echo "$sum" > "${name}.conv"
tasklist=$(csg_get_interaction_property --allow-empty inverse.post_update)
[[ -z $tasklist ]] || die "Postupd tasks for $name found, this is not allowed in optimizer"
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