Changeset 4792ab for src/Actions/FragmentationAction/FitPotentialAction.cpp

Timestamp:

Aug 9, 2013, 2:20:37 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:

1413f4

Parents:

af4318

git-author:

Frederik Heber <heber@…> (08/05/13 08:02:55)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:37)

Message:

Added set-threshold option to FitPotentialAction.

• TESTFIX: regression tests fit-potential for morse and harmonic_angle now expect L2 error to be below 1e-6 instead of doing 5 runs.

File:

• src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/FitPotentialAction.cpp

@@ -254 +254 @@
     FunctionApproximation approximator(data, *model);
     if (model->isBoxConstraint() && approximator.checkParameterDerivatives()) {
-      double l2error = std::numeric_limits<double>::infinity();
+      double l2error = std::numeric_limits<double>::max();
       // seed with current time
       srand((unsigned)time(0));
-      for (unsigned int runs=0; runs < params.best_of_howmany.get(); ++runs) {
+      unsigned int runs=0;
+      // threshold overrules max_runs
+      const double threshold = params.threshold.get();
+      const unsigned int max_runs = (threshold >= 1.) ?
+          (params.best_of_howmany.isSet() ? params.best_of_howmany.get() : 1) : 0;
+      LOG(1, "INFO: Maximum runs is " << max_runs << " and threshold set to " << threshold << ".");
+      do {
         // generate new random initial parameter values
         model->setParametersToRandomInitialValues(data);
@@ -273 +279 @@
               << " has better error of " << l2error << ".");
         }
-      }
+      } while (( ++runs < max_runs) || (l2error > threshold));
       // reset parameters from best fit
       model->setParameters(bestparams);