source: tests/Examples/Simple/testsuite-examples-simple-h2o.at@ c2f543

#
#    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
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#    GNU General Public License for more details.
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#    You should have received a copy of the GNU General Public License
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#
### fragment the molecule and check the number of configs

AT_SETUP([Examples - Simple h2o calculation])
AT_KEYWORDS([fragmentation automation molecuilder server mpqc example])

# check that ports are unique over all tests such that they may run in parallel
WORKERPORT=4005
CONTROLLERPORT=4006
WORKERLISTENPORT=4007

# 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_mpqc +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 $server_pid $worker_pid])

# use molecuilder to add jobs, wait for their completion and obtain results
AT_CHECK([../../molecuilder \
        -i ${abs_top_srcdir}/tests/Examples/Simple/pre/water.pdb \
        -v 3 --select-all-atoms \
        --fragment-molecule BondFragment \
         --order 1 \
         --distance 2 \
        --fragment-automation \
         --server-address 127.0.0.1 \
         --server-port $CONTROLLERPORT \
         --DoLongrange 0], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([fgrep "There are 1 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([fgrep "Energy: -75.6976" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([egrep 'Forces: .-4.64797e-16,1.53012e-17,0.0915748.; .-0.0764258,4.19204e-18,-0.0457874.; .0.0764258,-1.94932e-17,-0.0457874.' stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])

# removeall to remove workers, then shutdown for server itself
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid $worker_pid])

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

AT_CLEANUP