Changeset 371c8b for src

Timestamp:

Dec 19, 2012, 3:25:32 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:

9e903b

Parents:

63b9f7

git-author:

Frederik Heber <heber@…> (10/07/12 15:34:28)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:32)

Message:

Added FunctionApproximation::checkParameterDerivatives().

• FunctionApproximation::prepareModel() and ::setParameters() now allow less than required number of parameters.

Location:

src/FunctionApproximation

Files:

• FunctionApproximation.cpp (modified) (2 diffs)
• FunctionApproximation.hpp (modified) (1 diff)

src/FunctionApproximation/FunctionApproximation.cpp

@@ -220 +220 @@
   }
 
-  if (mode == ParameterDerivative) {
-   double *err = new double[n];
-   dlevmar_chkjac(
-      &FunctionApproximation::LevMarCallback,
-      &FunctionApproximation::LevMarDerivativeCallback,
-      p, m, n, this, err);
-   for(i=0; i<n; ++i)
-     LOG(1, "INFO: gradient " << i << ", err " << err[i] << ".");
-   delete[] err;
-  }
-
   delete[] p;
   delete[] x;
 }
 
+bool FunctionApproximation::checkParameterDerivatives()
+{
+  double *p;
+  int m;
+  const FunctionModel::parameters_t backupparams = model.getParameters();
+  prepareParameters(p,m);
+  int n = output_data.size();
+  double *err = new double[n];
+  dlevmar_chkjac(
+    &FunctionApproximation::LevMarCallback,
+    &FunctionApproximation::LevMarDerivativeCallback,
+    p, m, n, this, err);
+  int i;
+  for(i=0; i<n; ++i)
+   LOG(1, "INFO: gradient " << i << ", err " << err[i] << ".");
+  bool status = true;
+  for(i=0; i<n; ++i)
+    status &= err[i] > 0.5;
+
+  if (!status) {
+    int faulty;
+    ELOG(0, "At least one of the parameter derivatives are incorrect.");
+    for (faulty=1; faulty<=m; ++faulty) {
+      LOG(1, "INFO: Trying with only the first " << faulty << " parameters...");
+      model.setParameters(backupparams);
+      dlevmar_chkjac(
+        &FunctionApproximation::LevMarCallback,
+        &FunctionApproximation::LevMarDerivativeCallback,
+        p, faulty, n, this, err);
+      bool status = true;
+      for(i=0; i<n; ++i)
+        status &= err[i] > 0.5;
+      for(i=0; i<n; ++i)
+        LOG(1, "INFO: gradient(" << faulty << ") " << i << ", err " << err[i] << ".");
+      if (!status)
+        break;
+    }
+    ELOG(0, "The faulty parameter derivative is with respect to the " << faulty << " parameter.");
+  } else
+    LOG(1, "INFO: parameter derivatives are ok.");
+
+  delete[] err;
+  delete[] p;
+  model.setParameters(backupparams);
+
+  return status;
+}
+
 double SquaredDifference(const double res1, const double res2)
 {
@@ -242 +279 @@
 void FunctionApproximation::prepareModel(double *p, int m)
 {
-  ASSERT( (size_t)m == model.getParameterDimension(),
-      "FunctionApproximation::prepareModel() - LevMar expects "+toString(m)
-      +" parameters but the model function expects "+toString(model.getParameterDimension())+".");
+//  ASSERT( (size_t)m == model.getParameterDimension(),
+//      "FunctionApproximation::prepareModel() - LevMar expects "+toString(m)
+//      +" parameters but the model function expects "+toString(model.getParameterDimension())+".");
   FunctionModel::parameters_t params(m, 0.);
   std::copy(p, p+m, params.begin());

src/FunctionApproximation/FunctionApproximation.hpp

@@ -128 +128 @@
   void evaluateDerivative(double *p, double *jac, int m, int n, void *data);
 
+  /** This functions checks whether the parameter derivative of the FunctionModel
+   * has been correctly implemented by validating against finite differences.
+   *
+   * We use LevMar's dlevmar_chkjac() function.
+   *
+   * \return true - gradients are ok (>0.5), false - else
+   */
+  bool checkParameterDerivatives();
+
 private:
   static void LevMarCallback(double *p, double *x, int m, int n, void *data);