/usr/share/votca/scripts/inverse/resample_target.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 | #! /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 resamples distribution to grid spacing of the setting xml file and extrapolates if needed
Usage: ${0##*/} input output
EOF
exit 0
fi
[[ -z $1 || -z $2 ]] && die "${0##*/}: Missing argument"
input="$1"
main_dir=$(get_main_dir)
[[ -f ${main_dir}/$input ]] || die "${0##*/}: Could not find input file '$input' in maindir ($main_dir)"
output="$2"
min=$(csg_get_interaction_property min )
max=$(csg_get_interaction_property max )
step=$(csg_get_interaction_property step )
name=$(csg_get_interaction_property name)
tabtype="$(csg_get_interaction_property bondtype)"
comment="$(get_table_comment)"
smooth="$(critical mktemp ${name}.dist.tgt_smooth.XXXXX)"
critical csg_resample --in ${main_dir}/${input} --out ${smooth} --grid ${min}:${step}:${max} --comment "${comment}"
extra="$(critical mktemp ${name}.dist.tgt_extrapolated.XXXXX)"
if [[ $tabtype = "non-bonded" ]]; then
extra2="$(critical mktemp ${name}.dist.tgt_extrapolated_left.XXXXX)"
do_external table extrapolate --function linear --avgpoints 1 --region left "${smooth}" "${extra2}"
do_external table extrapolate --function constant --avgpoints 1 --region right "${extra2}" "${extra}"
elif [[ $tabtype = bond || $tabtype = angle || $tabtype = dihedral ]]; then
do_external table extrapolate --function linear --avgpoints 1 --region leftright "${smooth}" "${extra}"
else
die "${0##*/}: Resample of distribution of type $tabtype is not implemented yet"
fi
do_external dist adjust "${extra}" "${output}"
|