/usr/share/votca/scripts/inverse/convergence_check_default.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 | #! /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%
Calculated the sum of all convergence files and create a file 'stop' if the sum is bigger than a given limit
Usage: ${0##*/}
EOF
exit 0
fi
limit="$(csg_get_property cg.inverse.convergence_check.limit)"
sum=0
names="$(csg_get_interaction_property --all name)"
found=0
for name in $names; do
out="${name}.conv"
[[ -f $out ]] || continue
((found++))
val="$(<$out)"
is_num "$val" || die "${0##*/}: Content of $i was not a number"
sum=$(csg_calc "$sum" + "$val")
done
[[ $found -eq 0 ]] && die "${0##*/}: No convergence file found!\nHave you added convergence to the postadd list of at least one interaction?"
echo "Convergence sum was $sum, limit is $limit"
csg_calc "$sum" ">" "$limit" || touch 'stop'
|