Changeset 9b6663

Timestamp:

Oct 18, 2011, 3:48:58 PM (13 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:

f007a1

Parents:

2d5fee

git-author:

Frederik Heber <heber@…> (09/16/11 17:47:32)

git-committer:

Frederik Heber <heber@…> (10/18/11 15:48:58)

Message:

Added operator==() to BondGraph.

• also added new unit test function EqualityTest to BondGraphUnitTest.

Location:

src/Graph

Files:

• BondGraph.cpp (modified) (1 diff)
• BondGraph.hpp (modified) (1 diff)
• unittests/BondGraphUnitTest.cpp (modified) (1 diff)
• unittests/BondGraphUnitTest.hpp (modified) (2 diffs)

src/Graph/BondGraph.cpp

@@ -222 +222 @@
 }
 
+bool BondGraph::operator==(const BondGraph &other) const
+{
+  if (IsAngstroem != other.IsAngstroem)
+    return false;
+  if (((BondLengthMatrix != NULL) && (other.BondLengthMatrix == NULL))
+      || ((BondLengthMatrix == NULL) && (other.BondLengthMatrix != NULL)))
+    return false;
+  if ((BondLengthMatrix != NULL) && (other.BondLengthMatrix != NULL))
+    if (*BondLengthMatrix != *other.BondLengthMatrix)
+      return false;
+  return true;
+}

src/Graph/BondGraph.hpp

@@ -300 +300 @@
   }
 
+  /** Equality comparator for class BondGraph.
+   *
+   * @param other other instance to compare to
+   * @return true - if equal in every member variable, except static
+   *         \a BondGraph::BondThreshold.
+   */
+  bool operator==(const BondGraph &other) const;
+
+  /** Unequality comparator for class BondGraph.
+   *
+   * @param other other instance to compare to
+   * @return false - if equal in every member variable, except static
+   *         \a BondGraph::BondThreshold.
+   */
+  bool operator!=(const BondGraph &other) const {
+    return !(*this == other);
+  }
+
 private:
   static const double BondThreshold;

src/Graph/unittests/BondGraphUnitTest.cpp

@@ -167 +167 @@
 };
 
+/** UnitTest for operator==()
+ */
+void BondGraphTest::EqualityTest()
+{
+  // compare to self
+  CPPUNIT_ASSERT( *BG == *BG );
+
+  // create other instance
+  BondGraph *BG2 = new BondGraph(true);
+  CPPUNIT_ASSERT( *BG == *BG2 );
+  BG2->IsAngstroem = false;
+  CPPUNIT_ASSERT( *BG != *BG2 );
+  delete BG2;
+};
+

src/Graph/unittests/BondGraphUnitTest.hpp

@@ -32 +32 @@
     CPPUNIT_TEST ( ConstructGraphFromTableTest );
     CPPUNIT_TEST ( ConstructGraphFromCovalentRadiiTest );
+    CPPUNIT_TEST ( EqualityTest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -41 +42 @@
       void ConstructGraphFromTableTest();
       void ConstructGraphFromCovalentRadiiTest();
+      void EqualityTest();
 
 private: