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

  • tests/regression/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at

    r8ea3e7 r97f9b9  
    77AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    88AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    9 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
     9AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
    1010AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    1111file=water-bounced.xyz
    1212AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    1313AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    14 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
     14AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
    1515AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    1616file=water-wrapped.xyz
    1717AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    1818AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    19 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Wrap, Wrap, Wrap" -v 3 -I], 0, [stdout], [stderr])
     19AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I], 0, [stdout], [stderr])
    2020AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    2121
    … …  
    2828AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    2929AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    30 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
     30AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
    3131AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    3232file=water-bounced.xyz
    3333AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    3434AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    35 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
     35AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
    3636AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    3737file=water-wrapped.xyz
    3838AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    3939AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    40 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Bounce, Bounce, Bounce" -v 3 -I], 0, [stdout], [stderr])
     40AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I], 0, [stdout], [stderr])
    4141AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
    4242
    … …  
    4949AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    5050AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    51 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
     51AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
    5252AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    5353file=water-bounced.xyz
    5454AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    5555AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    56 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
     56AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
    5757AT_CHECK([fgrep "I scanned 1 molecules." stdout], 0, [ignore], [ignore])
    5858file=water-wrapped.xyz
    5959AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
    6060AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    61 AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions "Ignore, Ignore, Ignore" -v 3 -I], 0, [stdout], [stderr])
     61AT_CHECK([../../molecuilder -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I], 0, [stdout], [stderr])
    6262AT_CHECK([fgrep "I scanned 2 molecules." stdout], 0, [ignore], [ignore])
    6363
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