Changeset 286e36 for src/Actions

Timestamp:

Nov 12, 2012, 4:04:54 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:

1f66c7

Parents:

adccae

git-author:

Frederik Heber <heber@…> (07/29/12 12:22:38)

git-committer:

Frederik Heber <heber@…> (11/12/12 16:04:54)

Message:

Placed template functor printSum into own module.

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/Summator.hpp"
+#include "Fragmentation/Summation/printSum.hpp"
 #include "Graph/DepthFirstSearchAnalysis.hpp"
 #include "Jobs/MPQCJob.hpp"
@@ -141 +141 @@
 }
 
-
-template <typename MapType>
-struct printSum {
-  printSum(
-      SubsetMap::ptr &_subsetmap,
-      const std::vector<MapType> &_data,
-      const std::vector<JobId_t> &_jobids,
-      const IndexSetContainer::Container_t &_container,
-      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
-    subsetmap(_subsetmap),
-    data(_data),
-    jobids(_jobids),
-    container(_container),
-    MatrixNrLookup(_MatrixNrLookup)
-  {}
-  template <typename MapKey>
-  void operator()(MapKey &) {
-    Summator<MapType, MapKey> sum_value(
-        subsetmap, data, jobids, container, MatrixNrLookup
-        );
-    double value = sum_value();
-    LOG(0, "STATUS: Resulting " << MPQCDataNames::printName<MapKey>() << " is " << value << ".");
-  }
-
-private:
-  //!> Hierarchy of IndexSet's
-  SubsetMap::ptr &subsetmap;
-  //!> vector of data converted from MPQCData
-  const std::vector<MapType> &data;
-  //!> vector of jobids
-  const std::vector<JobId_t> &jobids;
-  //!> container with all IndexSet's
-  const IndexSetContainer::Container_t &container;
-  //!> lookup map from job ids to ordering in above vectors
-  std::map< JobId_t, size_t > MatrixNrLookup;
-};
 
 /** Print MPQCData from received results.