Changeset 409a05 for src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp

Timestamp:

Sep 14, 2016, 6:43:45 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

b5134a

Parents:

da098d2

git-author:

Frederik Heber <heber@…> (06/12/16 08:18:50)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:45)

Message:

..SumUpPerLevel are now functors that allow to set the zero instance of a specific type.

• FragmentationChargeDensity, FragmentationShortRangeResults, and FragmentationChargeDensity have been adapted to the new signature of ..SumUpPerLevel.

File:

• src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) (1 diff)

src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp

@@ -30 +30 @@
 
 template <typename TypeMap, typename TypeData, typename TypeVector>
-void OrthogonalSumUpPerLevel(
-    const std::map<JobId_t, TypeData> &fragmentData,
-    const std::map< JobId_t, size_t > &MatrixNrLookup,
-    const IndexSetContainer::ptr &container,
-    SubsetMap::ptr &subsetmap,
-    std::vector<TypeMap> &levelresults,
-    std::map<IndexSet::ptr, std::pair<TypeMap, TypeMap> > &keysetresults
-    )
+struct OrthogonalSumUpPerLevel
 {
-  // place data into boost::fusion::map instance
+  /** Constructor of class OrthogonalSumUpPerLevel.
+   *
+   * This prepares all the data by converting them into boost::fusion::map
+   * format and also initializes the default zero instances used as base
+   * in the summation.
+   *
+   * \param _fragmentData data to sum up per job
+   */
+  OrthogonalSumUpPerLevel(const std::map<JobId_t, TypeData> &_fragmentData)
+  {
+    // place data into boost::fusion::map instance
+    convertDataTo<TypeData, TypeMap>(_fragmentData, Data_fused);
+
+    // initialize zero instance map
+    ZeroInstanceInitializer<TypeMap> initZeroInstance(ZeroInstances);
+    boost::mpl::for_each<TypeVector>(boost::ref(initZeroInstance));
+  }
+
+  /** Setter for a specific zero value for the given \a MapValue type.
+   *
+   * \param _zeroinstance zero instance to set for type \a MapValue
+   */
+  template <typename MapKey>
+  void setZeroInstance(
+      const typename boost::fusion::result_of::value_at_key<TypeMap, MapKey>::type &_zeroinstance)
+  {
+    boost::fusion::at_key<MapKey>(ZeroInstances) = _zeroinstance;
+  }
+
+  /** Perform the actual orthogonal summation for each type in \a TypeMap,
+   * given by \a TypeVector.
+   *
+   * i.e. we boost::fusion::for_each over each type in \a TypeVector and perform
+   * an AllLevelSummator on the type.
+   *
+   * \param MatrixNrLookup lookup from job number to a consecutive index in a vector, starting at 0
+   * \param container container of all indexsets
+   * \param subsetmap map with all subsets for each indexset
+   * \param levelresults after summation contains results for each level
+   * \param keysetresults after summation contains results for each keyset
+   */
+  void operator()(
+      const std::map< JobId_t, size_t > &MatrixNrLookup,
+      const IndexSetContainer::ptr &container,
+      SubsetMap::ptr &subsetmap,
+      std::vector<TypeMap> &levelresults,
+      std::map<IndexSet::ptr, std::pair<TypeMap, TypeMap> > &keysetresults
+      )
+  {
+    // instantiate summator
+    levelresults.resize(subsetmap->getMaximumSetLevel());
+    AllLevelOrthogonalSummator<TypeMap> Summer(
+                subsetmap,
+                Data_fused,
+                container->getContainer(),
+                MatrixNrLookup,
+                levelresults,
+                keysetresults,
+                ZeroInstances);
+    // sum up for each type key in TypeVector
+    boost::mpl::for_each<TypeVector>(boost::ref(Summer));
+  }
+
+  //!> map with all jobs placed into boost::fusion::maps
   std::map<JobId_t, TypeMap> Data_fused;
-  convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
-
-  // initialize zero instance map
+  //!> zero instances to use in summation
   TypeMap ZeroInstances;
-  ZeroInstanceInitializer<TypeMap> initZeroInstance(ZeroInstances);
-  boost::mpl::for_each<TypeVector>(boost::ref(initZeroInstance));
-
-  // instantiate summator
-  levelresults.resize(subsetmap->getMaximumSetLevel());
-  AllLevelOrthogonalSummator<TypeMap> Summer(
-              subsetmap,
-              Data_fused,
-              container->getContainer(),
-              MatrixNrLookup,
-              levelresults,
-              keysetresults,
-              ZeroInstances);
-  // sum up for each type key in TypeVector
-  boost::mpl::for_each<TypeVector>(boost::ref(Summer));
-}
+};