Changeset 12a24c for src/Fragmentation/Homology/HomologyContainer.hpp

Timestamp:

Dec 13, 2012, 9:32:50 AM (12 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:

79ac03

Parents:

67db80

git-author:

Frederik Heber <heber@…> (09/27/12 13:52:16)

git-committer:

Frederik Heber <heber@…> (12/13/12 09:32:50)

Message:

Added serialization to HomologyContainer and completed HomologyContainerUnitTest.

• Added specific operator==() to HomologyContainer as multimap's values' ordering is not guaranteed and boost::serialization does not adhere to it (simple copy of multimap probably maintains the ordering).
• added InsertionTest, EqualityTest, and serializeTest().

File:

• src/Fragmentation/Homology/HomologyContainer.hpp (modified) (6 diffs)

src/Fragmentation/Homology/HomologyContainer.hpp

@@ -14 +14 @@
 #include <config.h>
 #endif
+
+#include <boost/serialization/export.hpp>
+#include <boost/serialization/map.hpp>
+#include <boost/serialization/vector.hpp>
 
 #include <iosfwd>
@@ -33 +37 @@
   Fragment() {}
   Fragment(const positions_t &_positions, const charges_t &_charges) {}
+
+  bool operator==(const Fragment &other) const {
+    return true;
+  }
+
+private:
+  friend class boost::serialization::access;
+  // serialization
+  template <typename Archive>
+  void serialize(Archive& ar, const unsigned int version)
+  {}
 };
 
 std::ostream& operator<<(std::ostream &out, const Fragment &container);
+
+// we need to give this class a unique key for serialization
+BOOST_CLASS_EXPORT_KEY(Fragment)
+
+class HomologyContainerTest;
 
 /** This class takes all KeySets in a Graph, checks for those that homologues
@@ -52 +72 @@
   //!> grant access to output operator
   friend std::ostream& operator<<(std::ostream &out, const HomologyContainer &container);
+  //!> grant unit test access
+  friend class HomologyContainerTest;
 public:
   typedef double energy_t;
@@ -75 +97 @@
   ~HomologyContainer() {}
 
+  /** Equality comparator.
+   *
+   * Sadly, the insertion order of a std::multimap's values is not guaranteed
+   * by the standard and boost::serialization does not heed the ordering of
+   * the values associated to the same key. Hence, we implement a weaker
+   * comparator for this class in order for the unit test to pass as we don't
+   * actuallty care about the order of the homologous fragments.
+   *
+   * @param other instance to compare to
+   * @return true - each container contains all elements of the other
+   */
+  bool operator==(const HomologyContainer &other) const {
+    return ((*this >= other) && (other >= *this));
+  }
+  bool operator!=(const HomologyContainer& other) const {
+    return !(*this == other);
+  }
+
+  /** Greater equal comparator, i.e. subset comparator
+   *
+   * @param other container to check if it's subset
+   * @return true - \a other is a subset of this
+   */
+  bool operator>=(const HomologyContainer &other) const;
+
   /** Inserter for more graphs along with values.
    *
@@ -95 +142 @@
   //!> multimap containing all homologous graph under same key but each with its value
   container_t container;
+
+private:
+  friend class boost::serialization::access;
+  // serialization
+  template <typename Archive>
+  void serialize(Archive& ar, const unsigned int version)
+  {
+    ar & container;
+  }
 };
 
@@ -105 +161 @@
 std::ostream& operator<<(std::ostream &out, const HomologyContainer &container);
 
+// we need to give this class a unique key for serialization
+BOOST_CLASS_EXPORT_KEY(HomologyContainer)
+
+
 #endif /* HOMOLOGYCONTAINER_HPP_ */