Changeset bc6705 for src

Timestamp:

Feb 24, 2013, 12:58:53 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:

c211f7

Parents:

301dbf

git-author:

Frederik Heber <heber@…> (10/19/12 06:56:40)

git-committer:

Frederik Heber <heber@…> (02/24/13 12:58:53)

Message:

Refactored getElementCounts out of gatherDistancesOfTuples().

Location:

src/FunctionApproximation

Files:

• Extractors.cpp (modified) (2 diffs)
• Extractors.hpp (modified) (1 diff)

src/FunctionApproximation/Extractors.cpp

@@ -99 +99 @@
 }
 
+Extractors::elementcounts_t 
+Extractors::_detail::getElementCounts(
+    const Fragment::charges_t elements
+  )
+{
+  elementcounts_t elementcounts;
+  for (Fragment::charges_t::const_iterator elementiter = elements.begin();
+      elementiter != elements.end(); ++elementiter) {
+    // insert new element
+    std::pair< elementcounts_t::iterator, bool> inserter =
+        elementcounts.insert( std::make_pair( *elementiter, 1) );
+    // if already present, just increase its count
+    if (!inserter.second)
+      ++(inserter.first->second);
+  }
+  return elementcounts;
+}
+
 Fragment::positions_t
 Extractors::gatherDistanceOfTuples(
@@ -111 +129 @@
 
   // 1. we have to make elements unique with counts, hence convert to map
-  elementcounts_t elementcounts;
-  for (Fragment::charges_t::const_iterator elementiter = elements.begin();
-      elementiter != elements.end(); ++elementiter) {
-    // insert new element
-    std::pair< elementcounts_t::iterator, bool> inserter =
-        elementcounts.insert( std::make_pair( *elementiter, 1) );
-    // if already present, just increase its count
-    if (!inserter.second)
-      ++(inserter.first->second);
-  }
+  elementcounts_t elementcounts =
+      Extractors::_detail::getElementCounts(elements);
 
   // 2. then for each element we need as many targets (chargeiters) as counts

src/FunctionApproximation/Extractors.hpp

@@ -61 +61 @@
         const chargeiters_t targets
         );
+
+    /** Counts all same elements in the vector and places into map of elements.
+     *
+     * \param elements vector of elements
+     * \return count of same element in vector
+     */
+    elementcounts_t getElementCounts(
+        const Fragment::charges_t elements
+        );
+
   }