Changeset 69fcba for src/FunctionApproximation/Extractors.cpp

Timestamp:

Feb 27, 2013, 12:39:03 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:

7b019a

Parents:

9897ee9

git-author:

Frederik Heber <heber@…> (12/07/12 14:48:44)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:39:03)

Message:

FIX: Extractor's convertTargetsToArguments() did not set argument_t's indices correctly.

• we cannot use gatherAllSymmetricDistanceArguments() as then the correct indices are lost. Hence, we rewrite convertTargetsToArguments() to convert directly to arguments (as also the naming suggests).

File:

• src/FunctionApproximation/Extractors.cpp (modified) (2 diffs)

src/FunctionApproximation/Extractors.cpp

@@ -348 +348 @@
 }
 
+const Fragment::position_t& getPositionToChargeIter(
+    const Fragment::positions_t& positions,
+    const Fragment::charges_t& charges,
+    const Extractors::chargeiter_t &iter
+    )
+{
+  Fragment::positions_t::const_iterator positer = positions.begin();
+  std::advance(positer, std::distance(charges.begin(), iter));
+  const Fragment::position_t &position = *positer;
+  return position;
+}
+
+
 FunctionModel::arguments_t
 Extractors::_detail::convertTargetsToArguments(
@@ -357 +370 @@
 {
   FunctionModel::arguments_t args;
-  // create arguments from each combination
+  // create arguments from each combination. We cannot use
+  // gatherallSymmetricDistanceArguments() because it would not create the
+  // correct indices.
   for (targets_per_combination_t::const_iterator iter = combinations.begin();
       iter != combinations.end();
       ++iter) {
-    Fragment::positions_t partpositions;
-    Fragment::charges_t partcharges;
-    partpositions.reserve(iter->size());
-    partcharges.reserve(iter->size());
-    for(chargeiters_t::const_iterator targetiter = iter->begin();
-        targetiter != iter->end();
-        ++targetiter) {
-      Fragment::positions_t::const_iterator positer = positions.begin();
-      std::advance(positer, std::distance(charges.begin(), *targetiter));
-      partpositions.push_back(*positer);
-      partcharges.push_back(**targetiter);
-    }
-    FunctionModel::arguments_t partargs =
-        gatherAllSymmetricDistanceArguments(partpositions, partcharges, globalid);
-    args.insert(args.end(), partargs.begin(), partargs.end());
+    for(chargeiters_t::const_iterator firstiter = iter->begin();
+        firstiter != iter->end();
+        ++firstiter) {
+      const Fragment::position_t &firstpos =
+          getPositionToChargeIter(positions, charges, *firstiter);
+      const Vector firsttemp(firstpos[0],firstpos[1],firstpos[2]);
+      for(chargeiters_t::const_iterator seconditer = firstiter;
+          seconditer != iter->end();
+          ++seconditer) {
+        if (firstiter == seconditer)
+          continue;
+        const Fragment::position_t &secondpos =
+            getPositionToChargeIter(positions, charges, *seconditer);
+        const Vector secondtemp(secondpos[0],secondpos[1],secondpos[2]);
+        argument_t arg;
+        arg.distance = firsttemp.distance(secondtemp);
+        arg.indices.first = std::distance(charges.begin(), *firstiter);
+        arg.indices.second = std::distance(charges.begin(), *seconditer);
+        arg.types.first = **firstiter;
+        arg.types.second = **seconditer;
+        args.push_back( arg );
+      }
+    }
   }