/usr/share/votca/scripts/inverse/prepare_optimizer.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 | #! /bin/bash
#
# Copyright 2009-2013 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 initizalizes potentials for optimizer methods
Usage: ${0##*/}
EOF
exit 0
fi
sim_prog="$(csg_get_property cg.inverse.program)"
#list of all parameters
parameters=( $(csg_get_interaction_property --all inverse.optimizer.parameters) )
what=$(has_duplicate "${parameters[@]}") && die "${0##*/}: the parameter $what appears twice"
otype="$(csg_get_property cg.inverse.optimizer.type)"
for_all "non-bonded bonded" do_external prepare_single optimizer "${#parameters[@]}"
do_external optimizer prepare_state "${otype}.state.cur"
do_external optimizer state_to_potentials "${otype}.state.cur" "${otype}.state.new"
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