Changeset 1e45f1f for tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at

Timestamp:

Aug 20, 2014, 12:58:29 PM (11 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:

d5f7b8

Parents:

7e51e1

git-author:

Frederik Heber <heber@…> (08/02/14 09:43:22)

git-committer:

Frederik Heber <heber@…> (08/20/14 12:58:29)

Message:

Extended VerletIntegrationAction wirth Undo/Redo.

• using new UndoRedoHelpers for this.
• VerletForceIntegration::operator() does not return bool anymore, check for empty atom set is done in Action.
• TESTFIX: Removed XFAIl from regression tests verlet-integration.

File:

• tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) (4 diffs)

tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at

@@ -32 +32 @@
 
 AT_SETUP([Molecules - Verlet force integration with Undo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([molecules verlet-integration undo])
 
@@ -39 +38 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --verlet-integration --forces-file test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --verlet-integration --forces-file test.forces --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test-undo.conf], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -46 +45 @@
 
 AT_SETUP([Molecules - Verlet force integration with Redo])
-AT_XFAIL_IF([/bin/true])
 AT_KEYWORDS([molecules verlet-integration redo])
 
@@ -53 +51 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --verlet-integration --forces-file test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file --select-all-atoms --verlet-integration --forces-file test.forces --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore])