Ignore:
Timestamp:
Jun 13, 2012, 5:39:04 PM (13 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
a483e4
Parents:
8ea3e7
git-author:
Frederik Heber <heber@…> (05/10/12 10:31:17)
git-committer:
Frederik Heber <heber@…> (06/13/12 17:39:04)
Message:

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.
File:
1 edited

Legend:

Unmodified
Added
Removed
  • TabularUnified tests/regression/Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at

    r8ea3e7 r97f9b9  
    44AT_KEYWORDS([domain set-boundary-conditions])
    55
    6 BC="Wrap, Wrap, Wrap"
    7 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC"], 0, [stdout], [stderr])
     6BC="Wrap Wrap Wrap"
     7AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
    88AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
    9 BC="Bounce, Bounce, Bounce"
    10 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC"], 0, [stdout], [stderr])
     9BC="Bounce Bounce Bounce"
     10AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
    1111AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
    12 BC="Ignore, Ignore, Ignore"
    13 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC"], 0, [stdout], [stderr])
     12BC="Ignore Ignore Ignore"
     13AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
    1414AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
    15 BC="Wrap, Bounce, Ignore"
    16 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC"], 0, [stdout], [stderr])
     15BC="Wrap Bounce Ignore"
     16AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC], 0, [stdout], [stderr])
    1717AT_CHECK([fgrep "Boundary conditions are now ${BC}" stdout], 0, [ignore], [ignore])
    1818
     
    2323AT_KEYWORDS([domain set-boundary-conditions undo])
    2424
    25 Check_BC="Wrap, Wrap, Wrap"
    26 BC="Wrap, Wrap, Wrap"
    27 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo], 0, [stdout], [stderr])
     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])
    2828AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
    29 BC="Bounce, Bounce, Bounce"
    30 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo], 0, [stdout], [stderr])
     29BC="Bounce Bounce Bounce"
     30AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
    3131AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
    32 BC="Ignore, Ignore, Ignore"
    33 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo], 0, [stdout], [stderr])
     32BC="Ignore Ignore Ignore"
     33AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
    3434AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
    35 BC="Wrap, Bounce, Ignore"
    36 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo], 0, [stdout], [stderr])
     35BC="Wrap Bounce Ignore"
     36AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo], 0, [stdout], [stderr])
    3737AT_CHECK([fgrep "Boundary conditions are set back to ${Check_BC}" stdout], 0, [ignore], [ignore])
    3838
     
    4343AT_KEYWORDS([domain set-boundary-conditions redo])
    4444
    45 BC="Wrap, Wrap, Wrap"
    46 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo --redo], 0, [stdout], [stderr])
     45BC="Wrap Wrap Wrap"
     46AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
    4747AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
    48 BC="Bounce, Bounce, Bounce"
    49 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo --redo], 0, [stdout], [stderr])
     48BC="Bounce Bounce Bounce"
     49AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
    5050AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
    51 BC="Ignore, Ignore, Ignore"
    52 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo --redo], 0, [stdout], [stderr])
     51BC="Ignore Ignore Ignore"
     52AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
    5353AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
    54 BC="Wrap, Bounce, Ignore"
    55 AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions "$BC" --undo --redo], 0, [stdout], [stderr])
     54BC="Wrap Bounce Ignore"
     55AT_CHECK([../../molecuilder -B "5,0,5,0,0,5" --set-boundary-conditions $BC --undo --redo], 0, [stdout], [stderr])
    5656AT_CHECK([fgrep "Boundary conditions are again ${BC}" stdout], 0, [ignore], [ignore])
    5757
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