/usr/share/votca/scripts/inverse/imc_stat_generic.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 54 55 56 | #! /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 statistical analysis for the Inverse Monte Carlo Method
using generic csg tools (csg_stat)
Usage: ${0##*/}
EOF
exit 0
fi
sim_prog="$(csg_get_property cg.inverse.program)"
topol=$(csg_get_property cg.inverse.$sim_prog.topol)
[[ -f $topol ]] || die "${0##*/}: topol file '$topol' not found, possibly you have to add it to cg.inverse.filelist"
traj=$(csg_get_property cg.inverse.$sim_prog.traj)
[[ -f $traj ]] || die "${0##*/}: traj file '$traj' not found"
equi_time="$(csg_get_property cg.inverse.$sim_prog.equi_time)"
if [[ ${CSG_RUNTEST} ]] && csg_calc "$equi_time" ">" "0"; then
msg --color blue --to-stderr "Automatically setting equi_time to 0, because CSG_RUNTEST was set"
equi_time=0
fi
first_frame="$(csg_get_property cg.inverse.$sim_prog.first_frame)"
tasks=$(get_number_tasks)
msg "Calculating IMC statistics using $tasks tasks"
if is_done "imc_analysis"; then
echo "IMC analysis is already done"
else
#copy+resample all target dist in $this_dir
for_all "non-bonded bonded" do_external resample target '$(csg_get_interaction_property inverse.target)' '$(csg_get_interaction_property name).dist.tgt'
critical csg_stat --do-imc --options "$CSGXMLFILE" --top "$topol" --trj "$traj" \
--begin $equi_time --first-frame $first_frame --nt $tasks
mark_done "imc_analysis"
fi
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