/usr/share/votca/scripts/inverse/optimizer_target_rdf.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 56 | #! /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%
Calculated the difference between rdf
Usage: ${0##*/}
EOF
exit 0
fi
sim_prog="$(csg_get_property cg.inverse.program)"
do_external rdf ${sim_prog}
name="$(csg_get_interaction_property name)"
[[ -f ${name}.dist.new ]] || die "${0##*/}: Could not calculate ${name}.dist.new"
target="$(csg_get_interaction_property inverse.optimizer.rdf.target)"
if [[ $(csg_get_interaction_property inverse.optimizer.mapping.change) = no ]]; then
do_external resample target ${target} ${name}.dist.tgt
else
otype="$(csg_get_property cg.inverse.optimizer.type)"
do_external calc target_rdf
fi
weight=$(csg_get_interaction_property --allow-empty inverse.optimizer.rdf.weight)
weightfile=$(csg_get_interaction_property --allow-empty inverse.optimizer.rdf.weightfile)
if [[ -n $weight ]]; then
min=$(csg_get_interaction_property min)
step=$(csg_get_interaction_property step)
max=$(csg_get_interaction_property max)
if [[ -z ${weightfile} ]]; then
do_external table functional --fct "$weight" --grid "${min}:${step}:${max}" "${name}.rdf.weight"
else
[[ -f $(get_main_dir)/${weightfile} ]] || die "${0##*/}: Could not find function weightfile '$weightfile' in maindir."
do_external table functional --fct "$weight" --grid "${min}:${step}:${max}" --headerfile "$(get_main_dir)/${weightfile}" "${name}.rdf.weight"
fi
do_external table combine --op x "${name}.dist.tgt" "${name}.rdf.weight" "${name}.dist.tgt.weighted"
do_external table combine --op x "${name}.dist.new" "${name}.rdf.weight" "${name}.dist.new.weighted"
do_external table combine --sum --op d "${name}.dist.tgt.weighted" "${name}.dist.new.weighted" > "${name}.rdf.conv"
else
do_external table combine --sum --op d "${name}.dist.tgt" "${name}.dist.new" > "${name}.rdf.conv"
fi
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