Changeset d713ce for src/Fragmentation/Homology/AtomFragmentsMap.hpp

Timestamp:

May 18, 2016, 10:02:06 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, 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_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, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, 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:

16d67a

Parents:

bd6e5c

git-author:

Frederik Heber <heber@…> (03/07/16 14:01:17)

git-committer:

Frederik Heber <heber@…> (05/18/16 22:02:06)

Message:

AtomFragmentsMap is now a Singleton and part of Homology code.

File:

• src/Fragmentation/Homology/AtomFragmentsMap.hpp (moved) (moved from src/Fragmentation/AtomFragmentsMap.hpp ) (3 diffs)

src/Fragmentation/Homology/AtomFragmentsMap.hpp

@@ -15 +15 @@
 #endif
 
+#include "CodePatterns/Singleton.hpp"
+
 #include <list>
 #include <map>
@@ -26 +28 @@
  * the (known) fragments it takes part in.
  *
+ * In the HomologyGraph and its -Container we do not have this information
+ * any longer. However, we need this in order to make statements about atomic
+ * properties from calculated fragment properties.
+ *
  */
-class AtomFragmentsMap
+class AtomFragmentsMap : public Singleton<AtomFragmentsMap>
 {
 public:
-  AtomFragmentsMap(
+  //** Function to insert new fragments into storage container.
+  void insert(
       const Graph &_graph,
       size_t _MaxOrder);
+
+  /** Function to clear the container.
+   *
+   */
+  void clear()
+  { atommap.clear(); }
 
   typedef std::list<KeySet> keysets_t;
@@ -42 +55 @@
 
 private:
+  //!> grant singleton pattern access to private cstor/dstor
+  friend class Singleton<AtomFragmentsMap>;
+
+  /** Private default cstor.
+   *
+   */
+  AtomFragmentsMap() {}
+
+  /** Private default dstor.
+   *
+   */
+  ~AtomFragmentsMap() {}
+
+private:
   //!> internal map filled on instantiation
   AtomFragmentsMap_t atommap;