/usr/share/votca/scripts/inverse/functions_dlpoly.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 57 58 59 60 61 | #!/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%
Useful functions for the generic simulation program:
EOF
sed -n 's/^\(.*\)([)] {[^#]*#\(.*\)$/* \1 -- \2/p' ${0}
exit 0
fi
simulation_finish() { #checks if simulation is finished
local nneeded npassed
[[ ! -f "HISTORY" ]] && return 1
[[ ! -s "OUTPUT" ]] && return 1
nneeded=$(awk '/selected number of timesteps/{print $5}' OUTPUT)
npassed=$(awk '/run terminated after/{print $4}' OUTPUT)
[[ $npassed -lt $nneeded ]] && return 1
echo "DL_POLY simulation completed"
traj=$(csg_get_property cg.inverse.dlpoly.traj)
topol=$(csg_get_property cg.inverse.dlpoly.topol)
critical touch $traj
critical touch $topol
return 0
}
export -f simulation_finish
checkpoint_exist() { #check if a checkpoint exists (REVIVE _and_ REVCON - both are needed!)
#support for checkpoint
local checkpoint check
checkpoint="$(csg_get_property cg.inverse.dlpoly.checkpoint)"
for check in $checkpoint; do
[[ ! -f ${check} ]] && return 1
done
echo "DL_POLY checkpoint present (${checkpoint} found)"
return 0
}
export -f checkpoint_exist
get_simulation_setting() { #gets parameter a parameter from the settings file (1st argument) from simulation setting file (not implemented)
local sim_prog="$(csg_get_property cg.inverse.program)"
die "${FUNCNAME[0]}: Not implemented for ${sim_prog} yet"
return 1
}
export -f get_simulation_setting
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