Changeset 409a05 for src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp

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/Containers/FragmentationShortRangeResults.cpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp

@@ -97 +97 @@
         "FragmentationShortRangeResults::FragmentationShortRangeResults() - ForceKeySet's KeySets and fragmentData differ in size.");
 
-    OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCData, MPQCDataEnergyVector_t>(
-        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+    OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCData, MPQCDataEnergyVector_t> mpqcenergysummation(
+        fragmentData);
+    mpqcenergysummation(MPQCMatrixNrLookup, container, subsetmap,
         Result_Energy_fused, Result_perIndexSet_Energy);
-    OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
-        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+    OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t> mpqcfragmentsummation(
+        fragmentData);
+    mpqcfragmentsummation(MPQCMatrixNrLookup, container, subsetmap,
         Result_Fragment_fused, Result_perIndexSet_Fragment);
-    SumUpPerLevel<MPQCDataTimeMap_t, MPQCData, MPQCDataTimeVector_t>(
-        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+    SumUpPerLevel<MPQCDataTimeMap_t, MPQCData, MPQCDataTimeVector_t> mpqctimesummation(
+        fragmentData);
+    mpqctimesummation(MPQCMatrixNrLookup, container, subsetmap,
         Result_Time_fused, Result_perIndexSet_Time);