Changeset ff9963 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 16, 2012, 2:13:45 PM (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:

3102010

Parents:

8a0e78

git-author:

Frederik Heber <heber@…> (08/03/12 09:15:42)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:45)

Message:

(Orthogonal)Summation now goes level-wise.

• print(Orthogonal)Sum go through all levels and call on (Orthogonal)Summator to get value which is stored in vector of result of MapType.
• (Orthogonal)Summator hands on level to (Orthogonal)Summation
• (Orthogonal)Summation::operator() and Sum() now require level as parameter.
• NOTE: We cannot set the value to zero (this depends on the default cstor). If level==0, then we return an uninitialized value.
• Renamed print(Orthogonal)Sum -> AllLevel(Orthogonal)Summator.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -55 +55 @@
 #include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/KeySetsContainer.hpp"
-#include "Fragmentation/Summation/printOrthogonalSum.hpp"
-#include "Fragmentation/Summation/printSum.hpp"
+#include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
+#include "Fragmentation/Summation/AllLevelSummator.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "Helpers/defs.hpp"
@@ -383 +383 @@
 
     // create summation instances
-    printOrthogonalSum<MPQCDataEnergyMap_t> energySummer(
+    std::vector<MPQCDataEnergyMap_t> Result_Energy_fused(subsetmap->getMaximumSubsetLevel());
+    AllLevelOrthogonalSummator<MPQCDataEnergyMap_t> energySummer(
                 subsetmap,
                 MPQCData_Energy_fused,
                 jobids,
                 container->getContainer(),
-                MatrixNrLookup);
-    printOrthogonalSum<MPQCDataForceMap_t> forceSummer(
+                MatrixNrLookup,
+                Result_Energy_fused);
+    std::vector<MPQCDataForceMap_t> Result_Force_fused(subsetmap->getMaximumSubsetLevel());
+    AllLevelOrthogonalSummator<MPQCDataForceMap_t> forceSummer(
                 subsetmap,
                 MPQCData_Force_fused,
                 jobids,
                 container->getContainer(),
-                MatrixNrLookup);
-    printOrthogonalSum<MPQCDataGridMap_t> gridSummer(
+                MatrixNrLookup,
+                Result_Force_fused);
+    std::vector<MPQCDataGridMap_t> Result_Grid_fused(subsetmap->getMaximumSubsetLevel());
+    AllLevelOrthogonalSummator<MPQCDataGridMap_t> gridSummer(
                 subsetmap,
                 MPQCData_Grid_fused,
                 jobids,
                 container->getContainer(),
-                MatrixNrLookup);
-    printSum<MPQCDataTimeMap_t> timeSummer(
+                MatrixNrLookup,
+                Result_Grid_fused);
+    std::vector<MPQCDataTimeMap_t> Result_Time_fused(subsetmap->getMaximumSubsetLevel());
+    AllLevelSummator<MPQCDataTimeMap_t> timeSummer(
                 subsetmap,
                 MPQCData_Time_fused,
                 jobids,
                 container->getContainer(),
-                MatrixNrLookup);
+                MatrixNrLookup,
+                Result_Time_fused);
 
     // sum up