Changeset bd6e5c for src/Fragmentation/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:

d713ce

Parents:

d45ed9

git-author:

Frederik Heber <heber@…> (03/07/16 13:44:02)

git-committer:

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

Message:

Prepared AtomFragmentsMap to work in ids, not instances.

• no more ptrs such that we may convert it into a serializable singleton container.

File:

• src/Fragmentation/AtomFragmentsMap.cpp (modified) (2 diffs)

src/Fragmentation/AtomFragmentsMap.cpp

@@ -54 +54 @@
     const KeySet &keyset = keysetiter->first;
     LOG(2, "DEBUG: Current keyset is " << keyset);
-    const AtomIdSet atoms(keyset);
-    const size_t atoms_size = atoms.getAtomIds().size();
-    if ((atoms_size > _MaxOrder) || (atoms_size == 0))
+    if ((keyset.size() > _MaxOrder) || (keyset.empty()))
       continue;
-    for (AtomIdSet::const_iterator atomiter = atoms.begin();
-        atomiter != atoms.end(); ++atomiter) {
+    for (KeySet::const_iterator keyiter = keyset.begin();
+        keyiter != keyset.end(); ++keyiter) {
       // either create new list ...
       std::pair<AtomFragmentsMap_t::iterator, bool> inserter =
-          atommap.insert( std::make_pair(*atomiter, keysets_t(1, &keyset) ));
+          atommap.insert( std::make_pair(*keyiter, keysets_t(1, keyset) ));
       // ... or push to end
       if (inserter.second) {
@@ -68 +66 @@
       } else {
         LOG(3, "DEBUG: Added keyset to present entry.");
-        inserter.first->second.push_back(&keyset);
+        inserter.first->second.push_back(keyset);
       }
     }