Changeset b40690 for src/FunctionApproximation

Timestamp:

Feb 9, 2016, 7:11:35 AM (9 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:

d72064

Parents:

b8f2ea

git-author:

Frederik Heber <heber@…> (02/08/16 17:44:31)

git-committer:

Frederik Heber <heber@…> (02/09/16 07:11:35)

Message:

Fit..PotentialAction now allow setting maximum number of optimization iteration.

• also reduced default value to 100 instead of 1000 for speeding up tests.

Location:

src/FunctionApproximation

Files:

• FunctionApproximation.cpp (modified) (2 diffs)
• FunctionApproximation.hpp (modified) (3 diffs)

src/FunctionApproximation/FunctionApproximation.cpp

@@ -57 +57 @@
     const TrainingData &_data,
     FunctionModel &_model,
-    const double _precision) :
+    const double _precision,
+    const unsigned int _maxiterations) :
     input_dimension(_data.getTrainingInputs().size()),
     output_dimension(_data.getTrainingOutputs().size()),
     precision(_precision),
+    maxiterations(_maxiterations),
     input_data(_data.getTrainingInputs()),
     output_data(_data.getTrainingOutputs()),
@@ -196 +198 @@
         ret=dlevmar_bc_dif(
             &FunctionApproximation::LevMarCallback,
-            p, x, m, n, lb, ub, NULL, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
+            p, x, m, n, lb, ub, NULL, 100, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
       } else if (mode == ParameterDerivative) {
         ret=dlevmar_bc_der(
             &FunctionApproximation::LevMarCallback,
             &FunctionApproximation::LevMarDerivativeCallback,
-            p, x, m, n, lb, ub, NULL, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
+            p, x, m, n, lb, ub, NULL, 100, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
       } else {
         ASSERT(0, "FunctionApproximation::operator() - Unknown jacobian method chosen.");

src/FunctionApproximation/FunctionApproximation.hpp

@@ -81 +81 @@
    * \param _model FunctionModel to use in approximation
    * \param _precision desired precision of fit
+   * \param _maxiterations maximum number of iterations for LevMar's optimization
    */
   FunctionApproximation(
       const TrainingData &_data,
       FunctionModel &_model,
-      const double _precision);
+      const double _precision,
+      const unsigned int _maxiterations);
 
   /** Constructor of the class FunctionApproximation.
@@ -97 +99 @@
       const size_t &_output_dimension,
       FunctionModel &_model,
-      const double _precision) :
+      const double _precision,
+      const unsigned int _maxiterations) :
     input_dimension(_input_dimension),
     output_dimension(_output_dimension),
-    model(_model),
-    precision(_precision)
+    precision(_precision),
+    maxiterations(_maxiterations),
+    model(_model)
   {}
   /** Destructor for class FunctionApproximation.
@@ -197 +201 @@
   //!> desired precision given to LevMar
   const double precision;
+  //!> maximum number of iterations for LevMar
+  const unsigned int maxiterations;
 
   //!> current input set of training data