/usr/share/votca/scripts/inverse/imc_purify.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 47 48 49 50 51 | #!/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 scripts cleans up the dpot tables for each interaction when using IMC
Usage: ${0##*/}
EOF
exit 0
fi
name=$(csg_get_interaction_property name)
min=$(csg_get_interaction_property min)
max=$(csg_get_interaction_property max)
step=$(csg_get_interaction_property step)
kBT=$(csg_get_property cg.inverse.kBT)
echo "purifying dpot for $name"
comment="$(get_table_comment)"
critical csg_resample --in ${name}.dpot.imc --out ${name}.dpot.impure --grid ${min}:${step}:${max} --comment "$comment"
scheme=( $(csg_get_interaction_property inverse.do_potential 1) )
scheme_nr=$(( ( $1 - 1 ) % ${#scheme[@]} ))
if [ "${scheme[$scheme_nr]}" = 1 ]; then
echo "Update potential ${name} : yes"
do_external table linearop --withflag o ${name}.dpot.impure ${name}.dpot.impure 0 0
do_external table linearop --withflag i ${name}.dpot.impure ${name}.dpot.impure $kBT 0
do_external dpot crop ${name}.dpot.impure ${name}.dpot.after_crop
do_external dpot shift_nonbonded ${name}.dpot.after_crop ${name}.dpot.new
else
echo "Update potential ${name} : no"
do_external table linearop ${name}.dpot.impure ${name}.dpot.new 0 0
fi
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