source: tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at@ 917c46

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChronosMutex Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck 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 PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 917c46 was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • 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### Force Annealing
19
20AT_SETUP([Molecules - Force Annealing])
21AT_KEYWORDS([molecules force-annealing])
22
23file=test.conf
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
26AT_CHECK([chmod u+w $file], 0)
27AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
28AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
29AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
30AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
31
32AT_CLEANUP
33
34
35AT_SETUP([Molecules - Force Annealing with Undo])
36AT_KEYWORDS([molecules force-annealing undo])
37
38file=test.conf
39AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
41AT_CHECK([chmod u+w $file], 0)
42AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
43AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
44AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
45AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore])
46
47AT_CLEANUP
48
49
50AT_SETUP([Molecules - Force Annealing with Redo])
51AT_KEYWORDS([molecules force-annealing redo])
52
53file=test.conf
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.conf $file], 0)
55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
56AT_CHECK([chmod u+w $file], 0)
57AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1 --deltat 0.01 --undo --redo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])
58AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore])
59AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
60AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])
61
62AT_CLEANUP
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