Changeset a30b7f for src

Timestamp:

Dec 19, 2012, 3:26:11 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:

d6b6ce

Parents:

17b3598

git-author:

Frederik Heber <heber@…> (10/08/12 12:12:44)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:26:11)

Message:

Added check on L2 sum and Lmax norms of fitted Tersoff with respect to training data.

File:

• src/LevMartester.cpp (modified) (1 diff)

src/LevMartester.cpp

@@ -405 +405 @@
 
     LOG(0, "RESULT: Best parameters are " << params << ".");
+
+    std::cout << "\ttersoffparticle:";
+    std::cout << "\tparticle_type=C,";
+    std::cout << "\tA=" << params[ManyBodyPotential_Tersoff::A] << ",";
+    std::cout << "\tB=" << params[ManyBodyPotential_Tersoff::B] << ",";
+    std::cout << "\tlambda=" << params[ManyBodyPotential_Tersoff::lambda] << ",";
+    std::cout << "\tmu=" << params[ManyBodyPotential_Tersoff::mu] << ",";
+    std::cout << "\tbeta=" << params[ManyBodyPotential_Tersoff::beta] << ",";
+    std::cout << "\tn=" << params[ManyBodyPotential_Tersoff::n] << ",";
+    std::cout << "\tc=" << params[ManyBodyPotential_Tersoff::c] << ",";
+    std::cout << "\td=" << params[ManyBodyPotential_Tersoff::d] << ",";
+    std::cout << "\th=" << params[ManyBodyPotential_Tersoff::h] << ",";
+    std::cout << "\tR=" << tersoff.R << ",";
+    std::cout << "\tS=" << tersoff.S << ";";
+    std::cout << std::endl;
+
+    // check L2 and Lmax error against training set
+    double L2sum = 0.;
+    double Lmax = 0.;
+    size_t maxindex = -1;
+    FunctionApproximation::inputs_t::const_iterator initer = DistanceEnergyVector.first.begin();
+    FunctionApproximation::outputs_t::const_iterator outiter = DistanceEnergyVector.second.begin();
+    for (; initer != DistanceEnergyVector.first.end(); ++initer, ++outiter) {
+      const FunctionModel::results_t result = model((*initer));
+      const double temp = fabs((*outiter)[0] - result[0]);
+      if (temp > Lmax) {
+        Lmax = temp;
+        maxindex = std::distance(const_cast<const FunctionApproximation::inputs_t &>(DistanceEnergyVector.first).begin(), initer);
+      }
+      L2sum += temp*temp;
+    }
+    LOG(1, "INFO: L2sum = " << L2sum << ", LMax = " << Lmax << " from " << maxindex);
   }