Changeset 63e786

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:

49f163

Parents:

c211f7

git-author:

Frederik Heber <heber@…> (10/19/12 07:08:23)

git-committer:

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

Message:

Refactored realignElementTargets() out of gatherDistancesOfTuples().

Location:

src/FunctionApproximation

Files:

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

src/FunctionApproximation/Extractors.cpp ¶

@@ -153 +153 @@
 }
 
+Extractors::chargeiters_t 
+Extractors::_detail::realignElementtargets(
+    const elementtargets_t &elementtargets,
+    const Fragment::charges_t elements,
+    const elementcounts_t &elementcounts
+    )
+{
+  chargeiters_t targets;
+  elementcounts_t counts; // how many chargeiters of this element have been used
+  targets.reserve(elements.size());
+  for (Fragment::charges_t::const_iterator elementiter = elements.begin();
+      elementiter != elements.end(); ++elementiter) {
+    const element_t &element = *elementiter;
+    count_t &count = counts[element]; // if not present, std::map creates instances with default of 0
+#ifndef NDEBUG
+    {
+      elementcounts_t::const_iterator testiter = elementcounts.find(element);
+      ASSERT( (testiter != elementcounts.end()) && (count < testiter->second),
+          "Extractors::_detail::realignElementTargets() - we want to use more chargeiters for element "
+          +toString(element)+" than we counted initially.");
+    }
+#endif
+    elementtargets_t::const_iterator targetiter = elementtargets.find(element);
+    ASSERT (targetiter != elementtargets.end(),
+        "Extractors::_detail::realignElementTargets() - not enough chargeiters for element "
+        +toString(element)+".");
+    const chargeiters_t &chargeiters = targetiter->second;
+    const chargeiter_t &chargeiter = chargeiters[count++];
+    targets.push_back(chargeiter);
+  }
+  return targets;
+}
+
 Fragment::positions_t
 Extractors::gatherDistanceOfTuples(
@@ -174 +207 @@
   // 3. we go again through elements and use one found target for each count
   // in that order
-  elementcounts_t counts; // how many chargeiters of this element have been used
-  chargeiters_t targets;
-  targets.reserve(elements.size());
-  for (Fragment::charges_t::const_iterator elementiter = elements.begin();
-      elementiter != elements.end(); ++elementiter) {
-    const element_t &element = *elementiter;
-    count_t &count = counts[element]; // if not present, std::map creates instances with default of 0
-#ifndef NDEBUG
-    {
-      elementcounts_t::const_iterator testiter = elementcounts.find(element);
-      ASSERT( (testiter != elementcounts.end()) && (count < testiter->second),
-          "Extractors::gatherDistanceOfTuples() - we want to use more chargeiters for element "
-          +toString(element)+" than we counted initially.");
-    }
-#endif
-    elementtargets_t::iterator targetiter = elementtargets.find(element);
-    ASSERT (targetiter != elementtargets.end(),
-        "Extractors::gatherDistanceOfTuples() - not enough chargeiters for element "
-        +toString(element)+".");
-    chargeiters_t &chargeiters = targetiter->second;
-    const chargeiter_t &chargeiter = chargeiters[count++];
-    targets.push_back(chargeiter);
-  }
+  chargeiters_t targets =
+      Extractors::_detail::realignElementtargets(elementtargets, elements, elementcounts);
+
 #ifndef NDEBUG
   // check all for debugging

src/FunctionApproximation/Extractors.hpp ¶

@@ -81 +81 @@
         const elementcounts_t &elementcounts
         );
+
+    /** Convert the alignment back to as it was in the original vector.
+     *
+     * We lost the information by storing it in a map. Hence, we need this
+     * final step.
+     *
+     * \param elementtargets targets as they are in the map \a elementcounts
+     * \param elements the original order of the elements
+     * \param elementcounts the count per element for debugging checks
+     * \return vector of targets in the order as they are in \a element
+     */
+    chargeiters_t realignElementtargets(
+        const elementtargets_t &elementtargets,
+        const Fragment::charges_t elements,
+        const elementcounts_t &elementcounts
+        );
   }