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#! /usr/bin/env 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 implements extrapolation undefined region of the potential update (.dpot)
Usage: ${0##*/} infile outfile
EOF
exit 0
fi
[[ -z $1 || -z $2 ]] && die "${0##*/}: Missing arguments"
[[ -f $2 ]] && die "${0##*/}: $2 is already there"
name=$(csg_get_interaction_property name)
avg_points=$(csg_get_interaction_property inverse.post_update_options.extrapolate.points)
echo "extrapolate potential for interaction $name"
tabtype="$(csg_get_interaction_property bondtype)"
do_external potential extrapolate --type "$tabtype" --avg-points "$avg_points" "$1" "$2"
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