Changeset e69c87 for tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at

Timestamp:

Sep 21, 2011, 8:04:30 PM (14 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:

520f93

Parents:

caeeb8

git-author:

Frederik Heber <heber@…> (04/27/11 12:06:33)

git-committer:

Frederik Heber <heber@…> (09/21/11 20:04:30)

Message:

Splitted off Undo and Redo parts into own tests (3-step rule).

• this way tests are cleaner as there are no old files left.
• added lots of Undos/Redos.

Corrected all failing regression tests (of these new Undos/Redos):

• new ActionExceptions, specifically ActionFailureException.
• Action::call() throws ActionFailureException when returned state_ptr equals failure.
• ActionHistory::undoLast(), ::redoLast() also throw when returning state_ptr equals failure.
• doUI() checks for thrownActionFailureException and sets World's ExitFlag to 5.
• the following Actions have canUndo/shouldUndo now true (although Undo/Redo return Action::failure):
  • MoleculeBondFileAction
  • MoleculeLoadAction
  • MoleculeRotateToPrincipalAxisSystemAction
  • MoleculeVerletIntegrationAction
• the following Action's regression tests have been corrected when Undo/Redo capability was already present (e.g. empty.conf created for Undo case):
  • MoleculeRotateAroundOrigin
  • MoleculeRotateAroundSelf
  • MoleculeRotateToPrincipalAxisSystem
  • MoleculeTranslation (also for periodic)
  • MpqcParser
  • PcpParser
  • PdbParser
  • TremoloParser
  • XyzParser
• FindNonConvexBorder(): status was always returned as false as all CheckListOfBaselines() had been commented out.

File:

• tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) (1 diff)

tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at

@@ -1 +1 @@
 ### MPQC basis
-
-AT_SETUP([Parser - MPQC - set basis])
-AT_KEYWORDS([options])
-AT_CHECK([pwd],[ignore],[ignore])
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "basis = 4-31G"], 0, [stdout], [ignore])
-AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Parser - MPQC - set maxiter])
-AT_KEYWORDS([options])
-AT_CHECK([pwd],[ignore],[ignore])
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "maxiter = 499"], 0, [stdout], [ignore])
-AT_CHECK([fgrep "maxiter = 499" test.in], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Parser - MPQC - set theory])
-AT_KEYWORDS([options])
-AT_CHECK([pwd],[ignore],[ignore])
-AT_CHECK([../../molecuilder -i test.conf -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/test.xyz -v 1 --set-mpqc-parameters "theory=CLKS"], 0, [stdout], [ignore])
-AT_CHECK([fgrep "<CLKS>" test.in], 0, [ignore], [ignore])
-AT_CLEANUP
 
 AT_SETUP([Parser - MPQC - check in file])
 AT_KEYWORDS([options])
-AT_CHECK([pwd],[ignore],[ignore])
+
 AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"], 0, [stdout], [ignore])
 AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
+
 AT_CLEANUP
 
+
+AT_SETUP([Parser - MPQC - check in file with Undo])
+AT_XFAIL_IF([/bin/true])
+AT_KEYWORDS([options])
+
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo], 0, [stdout], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
+
+AT_SETUP([Parser - MPQC - check in file with Redo])
+AT_KEYWORDS([options])
+
+AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/pre/testCLHF.in -v 1 --set-mpqc-parameters "basis = 4-31G;maxiter=499;theory=CLKS;" --undo --redo], 0, [stdout], [ignore])
+AT_CHECK([file=testCLHF.in; diff -I '%.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Parser/Mpqc-SetParameters/post/testCLHF.in], 0, [ignore], [ignore])
+
+AT_CLEANUP