Changeset bcc24f for src/Fragmentation/Homology

Timestamp:

Aug 9, 2013, 2:20:35 PM (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:

98dbee

Parents:

a8bc27a

git-author:

Frederik Heber <heber@…> (06/24/13 08:07:20)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:35)

Message:

Made HomologyContainer observable.

• added clear() and getNextKey() functionality.

Location:

src/Fragmentation/Homology

Files:

• HomologyContainer.cpp (modified) (2 diffs)
• HomologyContainer.hpp (modified) (8 diffs)

src/Fragmentation/Homology/HomologyContainer.cpp

@@ -48 +48 @@
 #include "Fragmentation/Graph.hpp"
 
+HomologyContainer::HomologyContainer() :
+  Observable("HomologyContainer")
+{}
+
+HomologyContainer::HomologyContainer(const container_t &values) :
+  Observable("HomologyContainer"),
+  container(values)
+{}
+
 std::ostream& operator<<(std::ostream &out, const HomologyContainer &homologycontainer)
 {
@@ -80 +89 @@
 }
 
+void HomologyContainer::insert(const container_t &values) {
+  OBSERVE;
+  container.insert(values.begin(), values.end());
+}
+
+void HomologyContainer::clear() {
+  OBSERVE;
+  container.clear();
+}
+
 // we need to explicitly instantiate the serialization functions
 BOOST_CLASS_EXPORT_IMPLEMENT(HomologyContainer)

src/Fragmentation/Homology/HomologyContainer.hpp

@@ -17 +17 @@
 #include <boost/serialization/export.hpp>
 #include <boost/serialization/map.hpp>
+#include <boost/serialization/split_member.hpp>
 #include <boost/serialization/vector.hpp>
 
@@ -24 +25 @@
 
 #include "CodePatterns/IteratorAdaptors.hpp"
+#include "CodePatterns/Observer/Observable.hpp"
 
 #include "Fragmentation/Homology/HomologyGraph.hpp"
@@ -41 +43 @@
  *
  */
-class HomologyContainer
+class HomologyContainer : public Observable
 {
   //!> grant access to output operator
@@ -54 +56 @@
   typedef MapKeyConstIterator<container_t::const_iterator> const_key_iterator;
   typedef std::pair< const_iterator, const_iterator> range_t;
+
 public:
   /** Default Constructor of class HomologyContainer.
    *
    */
-  HomologyContainer() {}
+  HomologyContainer();
 
   /** Constructor of class HomologyContainer.
@@ -64 +67 @@
    * @param values values with with to initially fill the container
    */
-  HomologyContainer(const container_t &values) :
-    container(values)
-  {}
+  HomologyContainer(const container_t &values);
+
   /** Destructor of class HomologyContainer.
    *
@@ -101 +103 @@
    * @param values graph and values to insert
    */
-  void insert(const container_t &values) {
-    container.insert(values.begin(), values.end());
-  }
+  void insert(const container_t &values);
 
   /** Returns iterator range with all contained graphs homologous to the given \a graph.
@@ -136 +136 @@
   { return const_key_iterator(container.end()); }
 
+  const_key_iterator getNextKey(const_key_iterator &iter) const
+  { return const_key_iterator(container.upper_bound(*iter)); }
+
+  /** Clears all homologies from container.
+   *
+   */
+  void clear();
+
 private:
   //!> multimap containing all homologous graph under same key but each with its value
@@ -144 +152 @@
   // serialization
   template <typename Archive>
-  void serialize(Archive& ar, const unsigned int version)
+  void load(Archive& ar, const unsigned int version)
+  {
+    OBSERVE;
+    ar & container;
+  }
+  template <typename Archive>
+  void save(Archive& ar, const unsigned int version) const
   {
     ar & container;
   }
+  BOOST_SERIALIZATION_SPLIT_MEMBER()
 };