/usr/share/votca/scripts/inverse/optimizer_target_density.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 | #! /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)"
name="$(csg_get_interaction_property name)"
mol="$(csg_get_interaction_property inverse.optimizer.density.molname)"
axis="$(csg_get_interaction_property inverse.optimizer.density.axis)"
step="$(csg_get_interaction_property inverse.optimizer.density.step)"
opts=( "--molname" "$mol" "--axis" "$axis" "--step" "$step" )
do_external density ${sim_prog} "${name}.density.new" "${opts[@]}"
[[ -f ${name}.density.new ]] || die "${0##*/}: Could not calculate ${name}.density.new"
target="$(csg_get_interaction_property inverse.optimizer.density.target)"
main_dir=$(get_main_dir)
min="$(csg_get_interaction_property inverse.optimizer.density.min)"
max="$(csg_get_interaction_property inverse.optimizer.density.max)"
step="$(csg_get_interaction_property inverse.optimizer.density.step)"
[[ -f ${main_dir}/$target ]] || die "${0##*/}: Not find density target '$target' in maindir"
critical csg_resample --in "${main_dir}/${target}" --out "${name}.density.tgt" --grid "$min:$step:$max"
t1=$(critical mktemp "${name}.density.new.cut.XXXX")
critical csg_resample --in ${name}.density.new --out "$t1" --grid "$min:$step:$max"
do_external table combine --sum --no-flags --op d "${t1}" "${name}.density.tgt" > "${name}.density.conv"
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