source: tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at@ 30cd0d

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 Candidate_v1.7.0 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 30cd0d was 97f9b9, checked in by Frederik Heber <heber@…>, 13 years ago

SetBoundaryConditionsAction requires vector<string> instead of string for parameter newconditions.

  • we also added new setters to Box and Box_BoundaryConditions to enable it.
  • TESTFIX: Boundary conditions now have to be supplied as e.g. Wrap Wrap Wrap and not "Wrap,Wrap,Wrap" on the command line.
  • stream operator for Box_BoundaryConditions now also splits by "," and by " ", enhanced unit test function inputTest() on this.
  • Property mode set to 100644
File size: 3.0 KB
RevLine 
[c52e08]1### set boundary conditions
2
3AT_SETUP([Domain - set boundary conditions])
4AT_KEYWORDS([domain set-boundary-conditions])
5
[97f9b9]6BC="Wrap Wrap Wrap"
7AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
[c52e08]8AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
[97f9b9]9BC="Bounce Bounce Bounce"
10AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
[c52e08]11AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
[97f9b9]12BC="Ignore Ignore Ignore"
13AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
[c52e08]14AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
[97f9b9]15BC="Wrap Bounce Ignore"
16AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
[c52e08]17AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
18
19AT_CLEANUP
20
21
22AT_SETUP([Domain - set boundary conditions with Undo])
23AT_KEYWORDS([domain set-boundary-conditions undo])
24
[97f9b9]25Check_BC="Wrap Wrap Wrap"
26BC="Wrap Wrap Wrap"
27AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
[c52e08]28AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
[97f9b9]29BC="Bounce Bounce Bounce"
30AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
[c52e08]31AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
[97f9b9]32BC="Ignore Ignore Ignore"
33AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
[c52e08]34AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
[97f9b9]35BC="Wrap Bounce Ignore"
36AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
[c52e08]37AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
38
39AT_CLEANUP
40
41
42AT_SETUP([Domain - set boundary conditions with Redo])
43AT_KEYWORDS([domain set-boundary-conditions redo])
44
[97f9b9]45BC="Wrap Wrap Wrap"
46AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
[c52e08]47AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
[97f9b9]48BC="Bounce Bounce Bounce"
49AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
[c52e08]50AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
[97f9b9]51BC="Ignore Ignore Ignore"
52AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
[c52e08]53AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
[97f9b9]54BC="Wrap Bounce Ignore"
55AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
[c52e08]56AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
57
58AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.