Changeset 9bdcc9

Timestamp:

Sep 12, 2014, 7:57:18 AM (10 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:

29b52b

Parents:

0ac3e3

git-author:

Frederik Heber <heber@…> (09/11/14 20:55:47)

git-committer:

Frederik Heber <heber@…> (09/12/14 07:57:18)

Message:

FIX: QtHomologyList lacked use of FunctionModel::filter_t to split up arguments.

• we need to split up the vector of arguments into lists of argument tuples that each potential can digest. And these tuples are different per potential.

File:

• src/UIElements/Views/Qt4/QtHomologyList.cpp (modified) (1 diff)

src/UIElements/Views/Qt4/QtHomologyList.cpp

@@ -201 +201 @@
         const EmpiricalPotential &potential = dynamic_cast<const EmpiricalPotential &>(**potiter);
         const std::string potentialname = potential.getName();
+        const FunctionModel::filter_t filter = potential.getSpecificFilter();
         Coordinator::ptr coordinator = potential.getCoordinator();
         // then we need to sample the potential
         xvalues.clear();
         for (TrainingData::InputVector_t::const_iterator inputiter = inputs.begin();
-            inputiter != inputs.end(); ++inputiter)
-          xvalues.push_back((*coordinator)(*inputiter));
-
-        // We need to sort the xvalues (and yvalues also)
+            inputiter != inputs.end(); ++inputiter) {
+          const FunctionModel::list_of_arguments_t specificargs = filter(*inputiter);
+          double average = 0.;
+          for (FunctionModel::list_of_arguments_t::const_iterator argiter = specificargs.begin();
+              argiter != specificargs.end(); ++argiter) {
+            const FunctionModel::arguments_t args = *argiter;
+            average += (*coordinator)(args);
+          }
+          if (specificargs.size() > 1) {
+            const size_t index =  xvalues.size();
+            xvalues.push_back(average/(double)specificargs.size());
+            yvalues[index] *= 1./(double)specificargs.size();
+          }
+        }
+
+        // We need to sort the xvalues (and associated yvalues also)
         std::vector<double>::const_iterator xiter = xvalues.begin();
         std::vector<double>::const_iterator yiter = yvalues.begin();