/usr/share/votca/scripts/inverse/update_optimizer.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 62 63 64 65 66 67 68 | #! /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:
- implements the update function for each non-bonded interaction
- performs optimizer algorithm if no pending parameter sets present
- continues with next parameter set in table if otherwise
Usage: ${0##*/}
EOF
exit 0
fi
otype="$(csg_get_property cg.inverse.optimizer.type)"
#generate mappings to calculate reference rdf, which depend on all of them
for_all "non-bonded bonded" do_external optimizer state_to_mapping "${otype}.state.cur"
for_all "non-bonded bonded" do_external update optimizer_single
names="$(csg_get_interaction_property --all name)"
conv=0
for name in ${names}; do
[[ -f ${name}.conv ]] || die "${0##*/}: could not find '${name}.conv'"
x=$(<${name}.conv)
is_num "$x" || die "${0##*/}: content of '${name}.conv' was not a number"
conv=$(csg_calc "$conv" + "$x")
done
[[ -f ${otype}.state.cur ]] || die "${0##*/}: Could not find ${otype}.state.cur"
active="$(critical sed -n '/0 active$/{=;q}' "${otype}.state.cur")"
[[ -z $active ]] && die "${0##*/}: not could find an active simulation in ${otype}.state.cur"
is_int "$active" || die "${0##*/}: Strange - $active should be a number"
#check if there are still pending simulations
pending="$(critical sed -n '/pending/p' "${otype}.state.cur")"
if [[ -z $pending ]]; then
#simplex needs to know which one was the last try guess and it need $conv, cma does not care
critical sed "${active}s/0 active$/ $conv try/" "${otype}.state.cur" > "${otype}.state.try"
do_external ${otype} precede_state "${otype}.state.try" "${otype}.state.done"
state="$(critical sed -n 's/#State = \(.*\)$/\1/p' ${otype}.state.done)"
[[ ${otype} = simplex ]] && msg "Simplex state changed to $state"
else
pending="$(echo "$pending" | critical sed -n '$=')"
msg "There are still $pending simulations to be performed before the next ${otype} state change"
critical sed "${active}s/0 active$/ $conv complete/" "${otype}.state.cur" > "${otype}.state.done"
if [[ ${otype} = cma ]]; then
critical cp "${otype}.internal_state.cur" "${otype}.internal_state.new"
fi
fi
do_external optimizer state_to_potentials "${otype}.state.done" "${otype}.state.new"
|