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

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.cpp (moved) (moved from src/Fragmentation/AtomFragmentsMap.cpp ) (3 diffs)

src/Fragmentation/Homology/AtomFragmentsMap.cpp

@@ -37 +37 @@
 
 #include "CodePatterns/Log.hpp"
+#include "CodePatterns/Singleton_impl.hpp"
 
 #include "AtomFragmentsMap.hpp"
@@ -44 +45 @@
 #include "Fragmentation/KeySet.hpp"
 
-AtomFragmentsMap::AtomFragmentsMap(
+void AtomFragmentsMap::insert(
     const Graph &_graph,
     size_t _MaxOrder)
 {
   /// create a map of atom to keyset (below equal MaxOrder)
-  LOG(1, "INFO: Placing all atoms and their keysets into a map.");
+  LOG(1, "INFO: Placing all atoms and their keysets into internal map.");
   for (Graph::const_iterator keysetiter = _graph.begin();
       keysetiter != _graph.end(); ++keysetiter) {
@@ -70 +71 @@
     }
   }
-  LOG(2, "DEBUG: There are " << atommap.size() << " entries in lookup.");
+  LOG(2, "DEBUG: There are now " << atommap.size() << " entries in lookup.");
 }
+
+CONSTRUCT_SINGLETON(AtomFragmentsMap)