Changeset c6ca23 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Nov 15, 2012, 3:03:17 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:

c40e15d

Parents:

e72c61

git-author:

Frederik Heber <heber@…> (07/30/12 09:05:53)

git-committer:

Frederik Heber <heber@…> (11/15/12 15:03:17)

Message:

Renamed Summator and printSum to OrthogonalSummator and printOrthogonalSum.

• this is preparatory for introducing a non-orthogonal summator.
• sadly, I don't have a quick answer how to generalize the above to an arbitrary templated (Orthogonal)Summation.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (5 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -57 +57 @@
 #include "Fragmentation/KeySet.hpp"
 #include "Fragmentation/KeySetsContainer.hpp"
-#include "Fragmentation/Summation/printSum.hpp"
+#include "Fragmentation/Summation/printOrthogonalSum.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "Jobs/MPQCJob.hpp"
@@ -386 +386 @@
     // sum up and print energies
     boost::mpl::for_each<MPQCDataEnergyVector_t>(
-        printSum<MPQCDataEnergyMap_t>(
+        printOrthogonalSum<MPQCDataEnergyMap_t>(
             subsetmap,
             MPQCData_Energy_fused,
@@ -396 +396 @@
     // sum up and print forces
     boost::mpl::for_each<MPQCDataForceVector_t>(
-        printSum<MPQCDataForceMap_t>(
+        printOrthogonalSum<MPQCDataForceMap_t>(
             subsetmap,
             MPQCData_Force_fused,
@@ -406 +406 @@
     // sum up and print grids
     boost::mpl::for_each<MPQCDataGridVector_t>(
-        printSum<MPQCDataGridMap_t>(
+        printOrthogonalSum<MPQCDataGridMap_t>(
             subsetmap,
             MPQCData_Grid_fused,
@@ -417 +417 @@
 //    // sum up and print times
 //    boost::mpl::for_each<MPQCDataTimeVector_t>(
-//        printSum<MPQCDataTimeMap_t>(
+//        printOrthogonalSum<MPQCDataTimeMap_t>(
 //            subsetmap,
 //            MPQCData_Time_fused,