Changeset a3a382 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 16, 2012, 2:13:44 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:

db11d4

Parents:

a67a04

git-author:

Frederik Heber <heber@…> (08/03/12 07:32:00)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:44)

Message:

FragmentationAutomationAction creates instance of print(Orthogonal)Sum.

• this is preparatory for summing up to a certain level.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -382 +382 @@
             boost::bind(&FragmentResult::ptr::operator->, _1)));
 
-    // sum up and print energies
-    boost::mpl::for_each<MPQCDataEnergyVector_t>(
-        printOrthogonalSum<MPQCDataEnergyMap_t>(
-            subsetmap,
-            MPQCData_Energy_fused,
-            jobids,
-            container->getContainer(),
-            MatrixNrLookup)
-        );
-
-    // sum up and print forces
-    boost::mpl::for_each<MPQCDataForceVector_t>(
-        printOrthogonalSum<MPQCDataForceMap_t>(
-            subsetmap,
-            MPQCData_Force_fused,
-            jobids,
-            container->getContainer(),
-            MatrixNrLookup)
-        );
-
-    // sum up and print grids
-    boost::mpl::for_each<MPQCDataGridVector_t>(
-        printOrthogonalSum<MPQCDataGridMap_t>(
-            subsetmap,
-            MPQCData_Grid_fused,
-            jobids,
-            container->getContainer(),
-            MatrixNrLookup)
-        );
-
-    // sum up and print times
-    boost::mpl::for_each<MPQCDataTimeVector_t>(
-        printSum<MPQCDataTimeMap_t>(
-            subsetmap,
-            MPQCData_Time_fused,
-            jobids,
-            container->getContainer(),
-            MatrixNrLookup)
-        );
+    // create summation instances
+    printOrthogonalSum<MPQCDataEnergyMap_t> energySummer(
+                subsetmap,
+                MPQCData_Energy_fused,
+                jobids,
+                container->getContainer(),
+                MatrixNrLookup);
+    printOrthogonalSum<MPQCDataForceMap_t> forceSummer(
+                subsetmap,
+                MPQCData_Force_fused,
+                jobids,
+                container->getContainer(),
+                MatrixNrLookup);
+    printOrthogonalSum<MPQCDataGridMap_t> gridSummer(
+                subsetmap,
+                MPQCData_Grid_fused,
+                jobids,
+                container->getContainer(),
+                MatrixNrLookup);
+    printSum<MPQCDataTimeMap_t> timeSummer(
+                subsetmap,
+                MPQCData_Time_fused,
+                jobids,
+                container->getContainer(),
+                MatrixNrLookup);
+
+    // sum up
+    boost::mpl::for_each<MPQCDataEnergyVector_t>(boost::ref(energySummer));
+    boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
+    boost::mpl::for_each<MPQCDataGridVector_t>(boost::ref(gridSummer));
+    boost::mpl::for_each<MPQCDataTimeVector_t>(boost::ref(timeSummer));
   }