Changeset 31a2be

Timestamp:

Aug 9, 2013, 2:20:36 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:

af2c7ec

Parents:

a633f6

git-author:

Frederik Heber <heber@…> (06/26/13 09:03:51)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:36)

Message:

FIX: Extractors::filterArgumentsByParticleTypes() did wrongly break on first found argument.

• also added lots of staggered debugging output.

File:

• src/FunctionApproximation/Extractors.cpp (modified) (5 diffs)

src/FunctionApproximation/Extractors.cpp

@@ -123 +123 @@
           );
       arg.globalid = globalid;
+      LOG(3, "DEBUG: Created argument " << arg << ".");
       result.push_back(arg);
     }
@@ -730 +731 @@
   typedef std::list< argument_t > ListArguments_t;
   ListArguments_t availableList(args.begin(), args.end());
-  FunctionModel::arguments_t returnargs;
-  returnargs.reserve(args.size());
+  LOG(2, "DEBUG: Initial list of args is " << args << ".");
+
 
   // TODO: fill a lookup map such that we don't have O(M^3) scaling, if M is number
@@ -744 +745 @@
   // where the first is less than the latter. Hence, we start the second
   // iterator at the current position of the first one and skip the equal case.
+  FunctionModel::arguments_t returnargs;
+  returnargs.reserve(args.size());
   for (ParticleTypes_t::const_iterator firstiter = _types.begin();
       firstiter != _types.end();
@@ -756 +759 @@
       // firstiter and seconditer, as distance is symmetric).
       ListArguments_t::iterator iter = availableList.begin();
-      for (;iter != availableList.end(); ++iter) {
+      while (iter != availableList.end()) {
         LOG(3, "DEBUG: Current args is " << *iter << ".");
         if ((iter->types.first == *firstiter)
               && (iter->types.second == *seconditer)) {
           returnargs.push_back( *iter );
-          break;
-        }
-        else if ((iter->types.first == *seconditer)
+          iter = availableList.erase(iter);
+          LOG(4, "DEBUG: Accepted argument.");
+        } else if ((iter->types.first == *seconditer)
               && (iter->types.second == *firstiter)) {
-//          argument_t flippedtypes(*iter);
-//          std::swap( flippedtypes.indices.first, flippedtypes.indices.second );
-//          std::swap( flippedtypes.types.first, flippedtypes.types.second );
           returnargs.push_back( *iter );
           iter = availableList.erase(iter);
@@ -776 +776 @@
         }
       }
-      ASSERT( iter != availableList.end(),
-          "Extractors::reorderArgumentsByParticleTypes() - could not find arguments to "
-          +toString(*firstiter)+","+toString(*seconditer)+".");
-      availableList.erase(iter);
-    }
-  }
-//  LOG(2, "DEBUG: Final list of args is " << returnargs << ".");
+    }
+  }
+  LOG(2, "DEBUG: Final list of args is " << returnargs << ".");
 
   return returnargs;