Changeset c211f7 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:

63e786

Parents:

bc6705

git-author:

Frederik Heber <heber@…> (10/19/12 07:00:15)

git-committer:

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

Message:

Refactored convertElementcountsToTargets() out of gatherDistanceOfTuples().

Location:

src/FunctionApproximation

Files:

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

src/FunctionApproximation/Extractors.cpp

@@ -117 +117 @@
 }
 
-Fragment::positions_t
-Extractors::gatherDistanceOfTuples(
-    const Fragment& fragment,
-    const Fragment::charges_t elements
-    ) {
-  const Fragment::charges_t charges = fragment.getCharges();
-  /// The main problem here is that we have to know how many same
-  /// elements (but different atoms!) we are required to find. Hence,
-  /// we first have to count same elements, then get different targets
-  /// for each and then associated them in correct order back again.
-
-  // 1. we have to make elements unique with counts, hence convert to map
-  elementcounts_t elementcounts =
-      Extractors::_detail::getElementCounts(elements);
-
-  // 2. then for each element we need as many targets (chargeiters) as counts
+Extractors::elementtargets_t 
+Extractors::_detail::convertElementcountsToTargets(
+    const Fragment::charges_t &charges,
+    const elementcounts_t &elementcounts
+    )
+{
   elementtargets_t elementtargets;
   for (elementcounts_t::const_iterator countiter = elementcounts.begin();
@@ -155 +145 @@
         chargeiter = ++tempiter;
       } else {
-        ELOG(1, "Could not find desired number of elements " << elements << " in fragment.");
-        return Fragment::positions_t();
+        ELOG(1, "Could not find desired number of elements " << count << " in fragment.");
+        return Extractors::elementtargets_t();
       }
     }
   }
+  return elementtargets;
+}
+
+Fragment::positions_t
+Extractors::gatherDistanceOfTuples(
+    const Fragment& fragment,
+    const Fragment::charges_t elements
+    ) {
+  const Fragment::charges_t charges = fragment.getCharges();
+  /// The main problem here is that we have to know how many same
+  /// elements (but different atoms!) we are required to find. Hence,
+  /// we first have to count same elements, then get different targets
+  /// for each and then associated them in correct order back again.
+
+  // 1. we have to make elements unique with counts, hence convert to map
+  elementcounts_t elementcounts =
+      Extractors::_detail::getElementCounts(elements);
+
+  // 2. then for each element we need as many targets (chargeiters) as counts
+  elementtargets_t elementtargets =
+      Extractors::_detail::convertElementcountsToTargets(charges, elementcounts);
 
   // 3. we go again through elements and use one found target for each count

src/FunctionApproximation/Extractors.hpp

@@ -71 +71 @@
         );
 
+    /** Gather iterators to the elements related to the desired elementcounts.
+     *
+     * \param charges charges wherein to search for the elements
+     * \param elementcounts number of desired hits per element
+     * \return iterators equal to the initial vector of elements
+     */
+    elementtargets_t convertElementcountsToTargets(
+        const Fragment::charges_t &charges,
+        const elementcounts_t &elementcounts
+        );
   }