Changeset 8aba3c for src/unittests

Timestamp:

Feb 24, 2011, 7:39:42 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:

03c77c

Parents:

af897f

git-author:

Frederik Heber <heber@…> (02/24/11 14:33:18)

git-committer:

Frederik Heber <heber@…> (02/24/11 19:39:42)

Message:

TEST: Extended ListOfBondsUnitTest for multiple time steps ListOfBonds checking.

Location:

src/unittests

Files:

• ListOfBondsUnitTest.cpp (modified) (4 diffs)
• ListOfBondsUnitTest.hpp (modified) (2 diffs)

src/unittests/ListOfBondsUnitTest.cpp

@@ -34 +34 @@
 #include "periodentafel.hpp"
 #include "World.hpp"
+#include "WorldTime.hpp"
 
 #include "ListOfBondsUnitTest.hpp"
@@ -314 +315 @@
   CPPUNIT_ASSERT( Binder != NULL );
 
+  // access test via CurrentTime
   {
     const BondList& ListOfBonds = atom1->getListOfBonds();
@@ -328 +330 @@
   World::getInstance().destroyAtom(atom2);
 
-  // check bond if removed from other atom
+  // check bond if removed from other atom for all time steps
   {
     const BondList& ListOfBonds = atom1->getListOfBonds();
@@ -337 +339 @@
   CPPUNIT_ASSERT_EQUAL( false, TestMolecule->hasBondStructure() );
 };
+
+/** Unit test on ListOfBonds at multiple time steps.
+ *
+ */
+void ListOfBondsTest::MultipleTimeStepTest()
+{
+  atom *atom1 = NULL;
+  atom *atom2 = NULL;
+  bond *Binder = NULL;
+  {
+    molecule::iterator iter = TestMolecule->begin();
+    atom1 = *iter;
+    iter++;
+    atom2 = *iter;
+  }
+  CPPUNIT_ASSERT( atom1 != NULL );
+  CPPUNIT_ASSERT( atom2 != NULL );
+
+  // add bond
+  WorldTime::setTime(0);
+  Binder = TestMolecule->AddBond(atom1, atom2, 1);
+  CPPUNIT_ASSERT( Binder != NULL );
+  WorldTime::setTime(1);
+  Binder = TestMolecule->AddBond(atom1, atom2, 1);
+  CPPUNIT_ASSERT( Binder != NULL );
+
+  // access test via CurrentTime
+  { // time step 0
+    WorldTime::setTime(0);
+    {
+      const BondList& ListOfBonds = atom1->getListOfBonds();
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+    {
+      const BondList& ListOfBonds = atom2->getListOfBonds();
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+    CPPUNIT_ASSERT_EQUAL( true, TestMolecule->hasBondStructure() );
+  }
+  { // time step 1
+    WorldTime::setTime(1);
+    {
+      const BondList& ListOfBonds = atom1->getListOfBonds();
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+    {
+      const BondList& ListOfBonds = atom2->getListOfBonds();
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+    CPPUNIT_ASSERT_EQUAL( true, TestMolecule->hasBondStructure() );
+    WorldTime::setTime(0);
+  }
+
+  // access time step directly.
+  { // time step 0
+    {
+      const BondList& ListOfBonds = atom1->getListOfBondsAtStep(0);
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+    {
+      const BondList& ListOfBonds = atom2->getListOfBondsAtStep(0);
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+  }
+  { // time step 1
+    {
+      const BondList& ListOfBonds = atom1->getListOfBondsAtStep(1);
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+    {
+      const BondList& ListOfBonds = atom1->getListOfBondsAtStep(1);
+      CPPUNIT_ASSERT_EQUAL( (size_t) 1, ListOfBonds.size() );
+    }
+  }
+
+  // remove atom2
+  World::getInstance().destroyAtom(atom2);
+
+  // check bond if removed from other atom for all time steps
+  {
+    WorldTime::setTime(0);
+    const BondList& ListOfBonds = atom1->getListOfBonds();
+    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
+    CPPUNIT_ASSERT_EQUAL( false, TestMolecule->hasBondStructure() );
+  }
+  {
+    WorldTime::setTime(1);
+    const BondList& ListOfBonds = atom1->getListOfBonds();
+    CPPUNIT_ASSERT_EQUAL( (size_t) 0, ListOfBonds.size() );
+    CPPUNIT_ASSERT_EQUAL( false, TestMolecule->hasBondStructure() );
+    WorldTime::setTime(0);
+  }
+
+}

src/unittests/ListOfBondsUnitTest.hpp

@@ -33 +33 @@
     CPPUNIT_TEST ( DeleteBondTest );
     CPPUNIT_TEST ( DeleteAtomTest );
+    CPPUNIT_TEST ( MultipleTimeStepTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -45 +46 @@
       void DeleteBondTest();
       void DeleteAtomTest();
+      void MultipleTimeStepTest();
 
 private: