/usr/share/votca/scripts/inverse/initialize_step_genericsim.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 53 | #! /bin/bash
#
# Copyright 2009-2013 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 initializes an iteration for the generic simulation program
Usage: ${0##*/}
EOF
exit 0
fi
sim_prog="$(csg_get_property cg.inverse.program)"
from=$(csg_get_property cg.inverse.initial_configuration)
conf="$(csg_get_property --allow-empty cg.inverse.$sim_prog.conf)"
echo "Using intial configuration from $from"
if [[ $from = "nowhere" ]]; then
:
elif [[ $from = "maindir" || $(get_current_step_nr) -eq 1 ]]; then
if [[ -n $conf ]]; then
[[ $from = "laststep" && $(get_current_step_nr) -eq 1 ]] && \
echo "In Step 1 we always use configuration from maindir, even though 'laststep' was set"
cp_from_main_dir "$conf"
else
echo "Option cg.inverse.$sim_prog.conf was empty, so I assume $sim_prog needs no conf or you have added it to cg.inverse.filelist."
fi
elif [[ $from = "laststep" ]]; then
[[ -z $conf ]] && die "${0##*/}: for initial_configuration '$from' option cg.inverse.$sim_prog.conf is needed!"
conf_out="$(csg_get_property --allow-empty cg.inverse.$sim_prog.conf_out)"
[[ -z $conf_out ]] && die "${0##*/}: for initial_configuration '$from' option cg.inverse.$sim_prog.conf_out is needed!"
#avoid overwriting $conf_out
cp_from_last_step --rename "${conf_out}" "${conf}"
else
die "${0##*/}: initial_configuration '$from' not implemented"
fi
#convert potentials in format for sim_prog
do_external convert_potentials ${sim_prog}
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