#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
### fragment the molecule and check the number of configs

AT_SETUP([Examples - partial charges for h20])
AT_KEYWORDS([fragmentation automation molecuilder server mpqc example partial charges])

# check that ports are unique over all tests such that they may run in parallel
WORKERPORT=14015
CONTROLLERPORT=14016
WORKERLISTENPORT=14017

# start service in background
${AUTOTEST_PATH}/molecuilder_server --signal 2 --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
server_pid=$!
AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])

# enlist a worker to work on jobs
../../molecuilder_poolworker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
worker_pid=$!
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])

# prepare session script
AT_CHECK([sed -e "s#ABS_TOP_SRCDIR#${abs_top_srcdir}#" -e "s#CONTROLLERPORT#${CONTROLLERPORT}#" ${abs_top_srcdir}/tests/Examples/PartialChargeFitting/pre/session.py >session.py], 0, [stdout], [ignore], [kill $worker_pid $server_pid])

# use molecuilder to add jobs, wait for their completion and obtain results
AT_CHECK([../../molecuilder --load-session session.py], 0, [stdout], [ignore], [kill $worker_pid $server_pid])

# send removeall to server such that all workers shutdown
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
AT_CHECK([kill -s 0 $worker_pid], 1, [ignore], [ignore], [kill $server_pid])

# check results
AT_CHECK([diff water.particles ${abs_top_srcdir}/tests/Examples/PartialChargeFitting/post/water.particles], 0, [ignore], [ignore], [kill $worker_pid $server_pid])

# shutdown for server
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
AT_CHECK([kill -s 0 $server_pid], 1, [ignore], [ignore])

AT_CLEANUP