Changeset 79398d for src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

Timestamp:

Dec 14, 2012, 5:39:42 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:

d058e6

Parents:

2dd305

git-author:

Frederik Heber <heber@…> (09/28/12 10:38:11)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:42)

Message:

Extended map<IndexSet, MapType> in FragmentResults to a pair of values for both value and contribution.

File:

• src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) (3 diffs)

src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

@@ -46 +46 @@
       const std::map< JobId_t, size_t > &_MatrixNrLookup,
       std::vector<MapType> &_levelresults,
-      std::map<IndexSet::ptr, MapType> &_keysetresults) :
+      std::map<IndexSet::ptr, std::pair<MapType, MapType> > &_keysetresults) :
     subsetmap(_subsetmap),
     data(_data),
@@ -89 +89 @@
       const IndexSet::ptr &index = *indexsetiter;
       // this either generates a new entry or updates the present one, as we obtain ref to value
-      boost::fusion::at_key<MapKey>(keysetresults[index]) =
+      boost::fusion::at_key<MapKey>(keysetresults[index].first) =
+          sum_value.getValueForIndexSet(index);
+      boost::fusion::at_key<MapKey>(keysetresults[index].second) =
           sum_value.getContributionForIndexSet(index);
     }
@@ -105 +107 @@
   //!> vector of levelresults
   std::vector<MapType> &levelresults;
-  typedef std::pair< IndexSet::ptr, MapType > keysetresults_pair_t;
+  typedef std::pair< IndexSet::ptr, std::pair<MapType, MapType> > keysetresults_pair_t;
   //!> typedef for map for keyset and each resulting value
-  typedef std::map<IndexSet::ptr, MapType> keysetresults_t;
+  typedef std::map<IndexSet::ptr, std::pair<MapType, MapType> > keysetresults_t;
   //!> map for IndexSet and its associated contribution
   keysetresults_t &keysetresults;