source: tests/Calculations/testsuite-calculations-jobmarket-anthracene.at@ d8a1ff

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2014 Frederik Heber
#
#    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/>.
#
### anthracene

AT_SETUP([Calculations - anthracene])
AT_KEYWORDS([Calculations anthracene pdb])

# check that ports are unique over all tests such that they may run in parallel
WORKERPORT=3170
CONTROLLERPORT=3171
WORKERLISTENPORT=3172

# 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])
AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])

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

MOL=anthracene
DISTANCE="2."
FILENAME="BondFragment"
# anthracene energy depends on the way of the bond degree associated in the molecular graph
ENERGY="-534.0229783"
OTHERENERGY="-534.0158668"
ANOTHERENERGY="-534.0442963"

file=${MOL}.pdb
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)

AT_CHECK([../../molecuilder \
        -i $file \
        --select-molecule-by-id 0 \
        --select-molecules-atoms \
        --correct-bonddegree \
        --fragment-molecule $FILENAME \
        --order 3 \
        --distance $DISTANCE \
        --fragment-automation --server-address 127.0.0.1 --server-port $CONTROLLERPORT --DoLongrange 0  \
         --analyse-fragment-results \
         --fragment-prefix $FILENAME],
         0, [stdout], [stderr], [kill $server_pid $worker_pid])
AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}' >energy_stdout], 0, [stdout], [stderr], [kill $server_pid $worker_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 $server_pid $worker_pid])

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

# check that worker is truly down
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])

# check that server is truly down
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
AT_CHECK([kill $server_pid], 1, [ignore], [ignore])

# check calculated energy
AT_CHECK([cat energy_stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0, [ignore], [ignore],[
        AT_CHECK([cat energy_stdout | awk -v energy=$OTHERENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0, [ignore], [ignore],[
                AT_CHECK([cat energy_stdout | awk -v energy=$ANOTHERENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)])])

AT_CLEANUP