Changeset da098d2 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, Candidate_v1.7.0, 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:

409a05

Parents:

3d444a

git-author:

Frederik Heber <heber@…> (06/12/16 07:46:35)

git-committer:

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

Message:

..Summators and AllLevel..Summators pass through ZeroInstance, added ZeroInstanceInitializer.

• ZeroInstanceInitializer fills the boost::fusion::map with default values.
• this is handed to AllLevel..Summators that use ..Summators::setZeroInstance() if the present entry in the fusion map is unequal to ZeroInstance<T>.
• ..SumUpPerLevel instantiate a default set of zero instances and pass it on for the moment.

File:

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

src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp

@@ -23 +23 @@
 #include "Fragmentation/Summation/IndexSet.hpp"
 #include "Fragmentation/Summation/IndexSetContainer.hpp"
+#include "Fragmentation/Summation/ZeroInstanceInitializer.hpp"
 
 #include "Fragmentation/Summation/Containers/MPQCData.hpp"
@@ -41 +42 @@
   std::map<JobId_t, TypeMap> Data_fused;
   convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
+
+  // initialize zero instance map
+  TypeMap ZeroInstances;
+  ZeroInstanceInitializer<TypeMap> initZeroInstance(ZeroInstances);
+  boost::mpl::for_each<TypeVector>(boost::ref(initZeroInstance));
+
   // instantiate summator
   levelresults.resize(subsetmap->getMaximumSetLevel());
@@ -49 +56 @@
               MatrixNrLookup,
               levelresults,
-              keysetresults);
+              keysetresults,
+              ZeroInstances);
   // sum up for each type key in TypeVector
   boost::mpl::for_each<TypeVector>(boost::ref(Summer));