Changeset 76e63d

Timestamp:

Dec 19, 2012, 3:25:31 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:

63b9f7

Parents:

3c1465

git-author:

Frederik Heber <heber@…> (10/05/12 16:37:54)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:31)

Message:

Extended FunctionApproximation::operator() to receive JacobianMode parameter.

• this lets decide between finite differences or supplied parameter derivative.

Location:

src/FunctionApproximation

Files:

• FunctionApproximation.cpp (modified) (4 diffs)
• FunctionApproximation.hpp (modified) (1 diff)

src/FunctionApproximation/FunctionApproximation.cpp

@@ -113 +113 @@
 
 
-void FunctionApproximation::operator()()
+void FunctionApproximation::operator()(const enum JacobianMode mode)
 {
   // let levmar optimize
@@ -160 +160 @@
     // give this pointer as additional data to construct function pointer in
     // LevMarCallback and call
-//    ret=dlevmar_dif(
-//        &FunctionApproximation::LevMarCallback,
-//        p, x, m, n, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
-    ret=dlevmar_der(
-        &FunctionApproximation::LevMarCallback,
-        &FunctionApproximation::LevMarDerivativeCallback,
-        p, x, m, n, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
+    if (mode == FiniteDifferences) {
+      ret=dlevmar_dif(
+          &FunctionApproximation::LevMarCallback,
+          p, x, m, n, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
+    } else if (mode == ParameterDerivative) {
+      ret=dlevmar_der(
+          &FunctionApproximation::LevMarCallback,
+          &FunctionApproximation::LevMarDerivativeCallback,
+          p, x, m, n, 1000, opts, info, work, covar, this); // no Jacobian, caller allocates work memory, covariance estimated
+    } else {
+      ASSERT(0, "FunctionApproximation::operator() - Unknown jacobian method chosen.");
+    }
 
     {
@@ -206 +211 @@
   }
 
-  {
+  if (mode == ParameterDerivative) {
    double *err = new double[n];
    dlevmar_chkjac(
@@ -216 +221 @@
    delete[] err;
   }
-
 
   delete[] p;

src/FunctionApproximation/FunctionApproximation.hpp

@@ -81 +81 @@
   void setModelFunction(FunctionModel &_model);
 
+  /** This enum steers whether we use finite differences or
+   * FunctionModel::parameter_derivative to calculate the jacobian.
+   *
+   */
+  enum JacobianMode {
+    FiniteDifferences,
+    ParameterDerivative,
+    MAXMODE
+  };
+
   /** This starts the fitting process, resulting in the parameters to
    * the model function being optimized with respect to the given training
    * data.
+   *
+   * \param mode whether to use finite differences or the parameter derivative
+   *        in calculating the jacobian
    */
-  void operator()();
+  void operator()(const enum JacobianMode mode = FiniteDifferences);
 
   /** Evaluates the model function for each pair of training tuple and returns