/usr/share/votca/scripts/inverse/update_ibi_single.sh is in votca-csg-scripts 1.2.4-1.
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 | #! /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 implemtents the function update for a single pair
for the Inverse Boltzmann Method
Usage: ${0##*/}
EOF
exit 0
fi
step_nr=$(get_current_step_nr)
scheme=( $(csg_get_interaction_property inverse.do_potential 1) )
scheme_nr=$(( ($step_nr - 1 ) % ${#scheme[@]} ))
name=$(csg_get_interaction_property name)
if [ "${scheme[$scheme_nr]}" = 1 ]; then
echo "Update potential ${name} : yes"
#update ibi
do_external resample target
do_external update ibi_pot ${name}.dist.tgt ${name}.dist.new ${name}.pot.cur ${name}.dpot.tmp
do_external dpot shift_nonbonded ${name}.dpot.tmp ${name}.dpot.new
else
echo "Update potential ${name} : no"
min=$(csg_get_interaction_property min)
step=$(csg_get_interaction_property step)
max=$(csg_get_interaction_property max)
do_external table dummy ${min}:${step}:${max} ${name}.dpot.new
fi
|