source: tests/Calculations/testsuite-calculations-jobmarket-phenanthrene.at@ ae14a1

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since ae14a1 was ae14a1, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Ports used by regression tests are now between 11024 and 19999.

  • this should hopefully avoid collisions when testing.
  • Property mode set to 100644
File size: 3.6 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2014 Frederik Heber
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### phenanthrene
19
20AT_SETUP([Calculations - phenanthrene])
21AT_KEYWORDS([Calculations phenanthrene pdb])
22
23# check that ports are unique over all tests such that they may run in parallel
24WORKERPORT=13140
25CONTROLLERPORT=13141
26WORKERLISTENPORT=13142
27
28# start service in background
29${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
30server_pid=$!
31AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
32AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])
33
34# enlist a worker to work on jobs
35../../molecuilder_poolworker -v 5 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
36worker_pid=$!
37AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
38AT_CHECK([kill -s 0 $worker_pid], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
39
40MOL=phenanthrene
41DISTANCE="2."
42FILENAME="BondFragment"
43# TODO: phenanthrene should consist only of bonds of degree 1, why not unique energy?
44ENERGY="-534.0348792"
45OTHERENERGY="-534.0412488"
46
47file=${MOL}.pdb
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
49AT_CHECK([chmod u+w $file], 0)
50
51AT_CHECK([../../molecuilder \
52 -i $file \
53 --select-molecule-by-id 0 \
54 --select-molecules-atoms \
55 --correct-bonddegree \
56 --fragment-molecule $FILENAME \
57 --order 3 \
58 --distance $DISTANCE \
59 --fragment-automation --server-address 127.0.0.1 --server-port $CONTROLLERPORT --DoLongrange 0 \
60 --analyse-fragment-results \
61 --fragment-prefix $FILENAME],
62 0, [stdout], [stderr], [kill $worker_pid $server_pid])
63AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}' >energy_stdout], 0, [stdout], [stderr], [kill $worker_pid $server_pid])
64
65# send removeall to server such that all workers shutdown
66AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
67
68# shutdown controller socket
69AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
70AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
71
72# check that worker is truly down
73AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
74AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
75
76# check that server is truly down
77AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
78AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
79
80# check calculated energy
81AT_CHECK([cat energy_stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0, [stdout], [stderr], [
82 AT_CHECK([cat energy_stdout | awk -v energy=$OTHERENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)])
83
84
85AT_CLEANUP
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