Changeset b60804 for src/periodentafel.cpp

Timestamp:

Oct 10, 2011, 4:58:25 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:

35a25a

Parents:

d7d022

git-author:

Frederik Heber <heber@…> (09/09/11 13:12:21)

git-committer:

Frederik Heber <heber@…> (10/10/11 16:58:25)

Message:

Added serialization to class periodentafel.

• added unit test on comparison and serialization.
• FIX: removed inclusion of PeriodentafelUnitTest.hpp in periodentafel.hpp as forward declaration is sufficient.
• ComparisonTest and fix of operator==() for class periodentafel.

File:

• src/periodentafel.cpp (modified) (1 diff)

src/periodentafel.cpp

@@ -598 +598 @@
     return result;
 };
+
+/** Comparison operator for periodentafel.
+ *
+ * @param other other instance to compare to
+ * @return true when both contain same elements
+ */
+bool periodentafel::operator==(const periodentafel &other) const
+{
+  // there are only pointers in the elementSet, hence we have to compare ourselves
+  if (elements.size() != other.elements.size()) return false;
+  const_iterator iter = elements.begin();
+  const_iterator otheriter = other.elements.begin();
+  for (;(iter != elements.end()) && (otheriter != other.elements.end());
+      ++iter, ++otheriter) {
+    bool status = true;
+    status = status && (iter->first == otheriter->first);
+    status = status && (*(iter->second) == *(otheriter->second));
+    if (!status) {
+      std::cout << *(iter->second) << " not equal to " << *(otheriter->second) << "." << std::endl;
+      return false;
+    }
+//    else
+//      std::cout << (iter->second)->getName() << " are equal to " << (otheriter->second)->getName() << "." << std::endl;
+  }
+  if (strncmp(header1, other.header1, MAXSTRINGSIZE) != 0) return false;
+  if (strncmp(header2, other.header2, MAXSTRINGSIZE) != 0) return false;
+  return true;
+}