Context Navigation

testsuite-molecules-verlet-integration.at@ e69c87

Visit:

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 e69c87 was e69c87, checked in by Frederik Heber <heber@…>, 14 years ago

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):
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.

Property mode set to 100644

File size: 2.0 KB

Line
1	### Verlet force integration
2
3	AT_SETUP([Molecules - Verlet force integration])
4	AT_KEYWORDS([Molecules])
5
6	file=test.conf
7	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)
8	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)
9	AT_CHECK([chmod u+w $file], 0)
10	AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr])
11	AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
12
13	AT_CLEANUP
14
15
16	AT_SETUP([Molecules - Verlet force integration with Undo])
17	AT_XFAIL_IF([/bin/true])
18	AT_KEYWORDS([Molecules])
19
20	file=test.conf
21	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)
22	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)
23	AT_CHECK([chmod u+w $file], 0)
24	AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr])
25	AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
26
27	AT_CLEANUP
28
29
30	AT_SETUP([Molecules - Verlet force integration with Redo])
31	AT_XFAIL_IF([/bin/true])
32	AT_KEYWORDS([Molecules])
33
34	file=test.conf
35	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.conf $file], 0)
36	AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/pre/test.forces .], 0)
37	AT_CHECK([chmod u+w $file], 0)
38	AT_CHECK([../../molecuilder -i $file --select-all-atoms -P test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr])
39	AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
40
41	AT_CLEANUP

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format