source: tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at@ d475a6

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since d475a6 was 6253ed, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Added license disclaimer to every testfile .at of the testsuite as well.

  • so far, there was no disclaimer on the copyright of the code.
  • Property mode set to 100644
File size: 4.5 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
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#
19# MoleCuilder - creates and alters molecular systems
20# Copyright (C) 2008-2012 University of Bonn
21#
22# This program is free software: you can redistribute it and/or modify
23# it under the terms of the GNU General Public License as published by
24# the Free Software Foundation, either version 3 of the License, or
25# (at your option) any later version.
26#
27# This program is distributed in the hope that it will be useful,
28# but WITHOUT ANY WARRANTY; without even the implied warranty of
29# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
30# GNU General Public License for more details.
31#
32# You should have received a copy of the GNU General Public License
33# along with this program. If not, see <http://www.gnu.org/licenses/>.
34#
35### set boundary conditions
36
37AT_SETUP([Domain - set boundary conditions])
38AT_KEYWORDS([domain set-boundary-conditions])
39
40BC="Wrap Wrap Wrap"
41AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
42AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
43BC="Bounce Bounce Bounce"
44AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
45AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
46BC="Ignore Ignore Ignore"
47AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
48AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
49BC="Wrap Bounce Ignore"
50AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
51AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
52
53AT_CLEANUP
54
55
56AT_SETUP([Domain - set boundary conditions with Undo])
57AT_KEYWORDS([domain set-boundary-conditions undo])
58
59Check_BC="Wrap Wrap Wrap"
60BC="Wrap Wrap Wrap"
61AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
62AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
63BC="Bounce Bounce Bounce"
64AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
65AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
66BC="Ignore Ignore Ignore"
67AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
68AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
69BC="Wrap Bounce Ignore"
70AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
71AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
72
73AT_CLEANUP
74
75
76AT_SETUP([Domain - set boundary conditions with Redo])
77AT_KEYWORDS([domain set-boundary-conditions redo])
78
79BC="Wrap Wrap Wrap"
80AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
81AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
82BC="Bounce Bounce Bounce"
83AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
84AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
85BC="Ignore Ignore Ignore"
86AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
87AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
88BC="Wrap Bounce Ignore"
89AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
90AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
91
92AT_CLEANUP
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