Changeset a3112d for src/Fragmentation/Summation/SumUpPerLevel.hpp

Timestamp:

Dec 10, 2012, 10:10:58 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:

376a3b

Parents:

184615

git-author:

Frederik Heber <heber@…> (08/31/12 16:38:33)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:58)

Message:

(Orthogonal)SumUpPerLevel now is template for the data structure, too.

• this allows it to be used with MPQCData and VMGData.

File:

• src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) (2 diffs)

src/Fragmentation/Summation/SumUpPerLevel.hpp

@@ -26 +26 @@
 #include <boost/mpl/for_each.hpp>
 
-template <typename TypeMap, typename TypeVector>
+template <typename TypeMap, typename TypeData, typename TypeVector>
 std::vector<TypeMap> SumUpPerLevel(
-    const std::map<JobId_t, MPQCData> &fragmentData,
+    const std::map<JobId_t, TypeData> &fragmentData,
     const std::map< JobId_t, size_t > &MatrixNrLookup,
     const IndexSetContainer::ptr &container,
@@ -35 +35 @@
 {
   // place data into boost::fusion::map instance
-  std::map<JobId_t, TypeMap> MPQCData_fused;
-  convertDataTo<MPQCData, TypeMap>(fragmentData, MPQCData_fused);
+  std::map<JobId_t, TypeMap> Data_fused;
+  convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
   // instantiate summator
   std::vector<TypeMap> Result_fused(subsetmap->getMaximumSubsetLevel());
   AllLevelSummator<TypeMap> Summer(
               subsetmap,
-              MPQCData_fused,
+              Data_fused,
               container->getContainer(),
               MatrixNrLookup,