source: tests/integration/MolecularDynamics/testsuite-integration-moleculardynamics-water-system.at

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2017 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/>.
#
### testing molecular dynamics simulation of box filled with water

# perform test with PoolWorkers using molecuilder_poolworker
AT_SETUP([Molecular Dynamics - water-filled box])
AT_KEYWORDS([molecular-dynamics water])

# check that ports are unique over all tests such that they may run in parallel
WORKERPORT=12140
CONTROLLERPORT=12141
WORKERLISTENPORT=12142

# start service in background
${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &
server_pid=$!
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_poolworker -v 5 --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])

# create jobs via molecuilder
molfile="water.pdb"
outputfile="water-system.data"
AT_CHECK([cp -f ${abs_top_srcdir}/tests/integration/MolecularDynamics/pre/$molfile $molfile], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([chmod +rw $molfile], 0)
AT_CHECK([../../molecuilder \
        -l $molfile \
        -i $outputfile \
        -o tremolo \
        --set-tremolo-atomdata "Id type x=3 u=3 F=3 neighbors=2" \
        --change-box "10,0,10,0,0,10" \
        --select-molecule-by-order -1 \
        --fill-regular-grid \
                --mesh-size 3 3 3 \
                --mesh-offset "0.5,0.5,0.5" \
                --min-distance 3.1 \
        --set-boundary-conditions Wrap Wrap Wrap \
        --select-all-atoms \
        --set-parser-parameters mpqc \
                --parser-parameters "theory=CLHF;basis=3-21G;" \
        --molecular-dynamics \
                --keep-bondgraph 1 \
                --parse-state-files 0 \
                --deltat 0.5 \
                --steps 30 \
                --order 1 \
                --grid-level 4 \
                --server-address 127.0.0.1 \
                --server-port ${CONTROLLERPORT} \
                --DoLongrange 0], 0, [ignore], [ignore], [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])

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

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

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

# check forces at initial two steps
lines=`echo "2+81+1+81" | bc`
AT_CHECK([head -n $lines $outputfile | diff - ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/water-system_initial_steps.data], 0)

# check average temperature
tempfile="water-system.ekin"
AT_CHECK([../../molecuilder \
        -i $outputfile \
        --select-all-atoms \
        --save-temperature $tempfile], 0, [ignore], [ignore])
AT_CHECK([diff $tempfile ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/$tempfile], 0)

AT_CLEANUP