Changeset 3dd32f for src/Fragmentation/Summation/OrthogonalSummator.hpp

Timestamp:

Nov 27, 2012, 8:35:34 AM (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:

343401

Parents:

c9f9bb

git-author:

Frederik Heber <heber@…> (08/27/12 15:24:37)

git-committer:

Frederik Heber <heber@…> (11/27/12 08:35:34)

Message:

MatrixNrLookup ist now used const throughout templated functors.

• createMatrixNrLookup() returns it to allow for creating const variable directly.

File:

• src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) (4 diffs)

src/Fragmentation/Summation/OrthogonalSummator.hpp

@@ -17 +17 @@
 
 #include <iterator>
+
+#include "CodePatterns/Assert.hpp"
 
 #include "Fragmentation/Summation/OrthogonalSummation.hpp"
@@ -72 +74 @@
       const std::map<JobId_t, MapType> &_data,
       const IndexSetContainer::Container_t &_container,
-      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
+      const std::map< JobId_t, size_t > &_MatrixNrLookup) :
     indices(getSubsets(_data.size(),_container)),
     values(createValues(_data, _container, _MatrixNrLookup)),
@@ -127 +129 @@
       const std::map<JobId_t, MapType> &data,
       const IndexSetContainer::Container_t &container,
-      std::map< JobId_t, size_t > &MatrixNrLookup)
+      const std::map< JobId_t, size_t > &MatrixNrLookup)
   {
     // if the power set of , we don't need to get rid of the "union index set"
@@ -136 +138 @@
       const JobId_t &jobid = dataiter->first;
       const MapValue &value = boost::fusion::at_key<MapKey>(Data);
-      values[ MatrixNrLookup[jobid] ] = value;
+      const std::map< JobId_t, size_t >::const_iterator nriter = MatrixNrLookup.find(jobid);
+      ASSERT( nriter != MatrixNrLookup.end(),
+          "OrthogonalSummation<>::createValues() - MatrixNrLookup does not contain id "
+          +toString(jobid)+".");
+      values[ nriter->second ] = value;
     }
     return values;