Ignore:
Timestamp:
Feb 14, 2013, 12:25:31 PM (12 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:
d0faa8
Parents:
312c0d
git-author:
Frederik Heber <heber@…> (02/14/13 12:21:48)
git-committer:
Frederik Heber <heber@…> (02/14/13 12:25:31)
Message:

TESTFIX: ChangeBondAngle unnecessarily (re-)created bond graph.

  • this re-created the bond structure which changed order of bonds which caused the diff to fail.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Molecules/ChangeBondAngle/testsuite-molecules-change-bond-angle.at

    r312c0d r9f5422  
    2323AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ChangeBondAngle/pre/$file $file], 0)
    2424AT_CHECK([chmod u+w $file], 0)
    25 AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --change-bond-angle 90.], 0, [stdout], [stderr])
     25AT_CHECK([../../molecuilder -i $file --select-all-atoms --change-bond-angle 90.], 0, [stdout], [stderr])
    2626AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/ChangeBondAngle/post/$file], 0, [ignore], [ignore])
    2727AT_CLEANUP
    … …  
    3232AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ChangeBondAngle/pre/$file $file], 0)
    3333AT_CHECK([chmod u+w $file], 0)
    34 AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --change-bond-angle 90. --undo], 0, [stdout], [stderr])
     34AT_CHECK([../../molecuilder -i $file --select-all-atoms --change-bond-angle 90. --undo], 0, [stdout], [stderr])
    3535AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/ChangeBondAngle/pre/$file], 0, [ignore], [ignore])
    3636AT_CLEANUP
    … …  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ChangeBondAngle/pre/$file $file], 0)
    4242AT_CHECK([chmod u+w $file], 0)
    43 AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --change-bond-angle 90. --undo --redo], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $file --select-all-atoms --change-bond-angle 90. --undo --redo], 0, [stdout], [stderr])
    4444AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/ChangeBondAngle/post/$file], 0, [ignore], [ignore])
    4545AT_CLEANUP
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