Changeset da098d2 for src/Fragmentation/Summation/Containers

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:

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.

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationLongRangeResults.cpp (modified) (2 diffs)
• FragmentationShortRangeResults.cpp (modified) (2 diffs)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -130 +130 @@
     IndexedVectors::indices_t fullindices;
     if (hasLongRangeForces()) {
+      // initialize zero instance map
+      VMGDataForceMap_t ZeroInstances;
+      ZeroInstanceInitializer<VMGDataForceMap_t> initZeroInstance(ZeroInstances);
+      boost::mpl::for_each<VMGDataForceVector_t>(boost::ref(initZeroInstance));
+
       // force has extra data converter (this is similar to MPQCData's forces
       std::map<JobId_t, VMGDataForceMap_t> VMGData_Force_fused;
@@ -141 +146 @@
                   VMGMatrixNrLookup,
                   Result_ForceLongRange_fused,
-                  Result_perIndexSet_LongRange_Force);
+                  Result_perIndexSet_LongRange_Force,
+                  ZeroInstances);
       boost::mpl::for_each<VMGDataForceVector_t>(boost::ref(forceSummer));
       // build full force index set

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp

@@ -107 +107 @@
         Result_Time_fused, Result_perIndexSet_Time);
 
+    // initialize zero instance map
+    MPQCDataForceMap_t ZeroInstances;
+    ZeroInstanceInitializer<MPQCDataForceMap_t> initZeroInstance(ZeroInstances);
+    boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(initZeroInstance));
+
     // force has extra data converter
     std::map<JobId_t, MPQCDataForceMap_t> MPQCData_Force_fused;
@@ -117 +122 @@
                 MPQCMatrixNrLookup,
                 Result_Force_fused,
-                Result_perIndexSet_Force);
+                Result_perIndexSet_Force,
+                ZeroInstances);
     boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
   }