Changeset c62f96 for src/FunctionApproximation

Timestamp:

Dec 19, 2012, 3:25:30 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:

65c42c

Parents:

4f82f8

git-author:

Frederik Heber <heber@…> (10/03/12 10:47:16)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:30)

Message:

LevMartester uses now FunctionApproximation.

File:

• src/FunctionApproximation/FunctionApproximation.cpp (modified) (5 diffs)

src/FunctionApproximation/FunctionApproximation.cpp

@@ -145 +145 @@
 
   m = model.getParameterDimension();
-  n = 1;
+  n = output_data.size();
   const FunctionModel::parameters_t params = model.getParameters();
-  p = new double(m);
-  x = new double(n);
-  size_t index = 0;
-  for(FunctionModel::parameters_t::const_iterator paramiter = params.begin();
-      paramiter != params.end();
-      ++paramiter, ++index) {
-    p[index] = params[index];
-  }
-  x[0] = 0.;
+  {
+    p = new double[m];
+    size_t index = 0;
+    for(FunctionModel::parameters_t::const_iterator paramiter = params.begin();
+        paramiter != params.end();
+        ++paramiter, ++index) {
+      p[index] = *paramiter;
+    }
+  }
+  {
+    x = new double[n];
+    size_t index = 0;
+    for(outputs_t::const_iterator outiter = output_data.begin();
+        outiter != output_data.end();
+        ++outiter, ++index) {
+      x[index] = (*outiter)[0];
+    }
+  }
 
   {
@@ -214 +223 @@
   }
 
-  delete p;
-  delete x;
+  delete[] p;
+  delete[] x;
 }
 
@@ -229 +238 @@
       "FunctionApproximation::evaluate() - LevMar expects "+toString(m)
       +" parameters but the model function expects "+toString(model.getParameterDimension())+".");
-  ASSERT( n == 1,
-      "FunctionApproximation::evaluate() - we return precisely a single value, LevMar expects something else.");
+  ASSERT( (size_t)n == output_data.size(),
+      "FunctionApproximation::evaluate() - LevMar expects "+toString(n)
+      +" outputs but we provide "+toString(output_data.size())+".");
   FunctionModel::parameters_t params(m, 0.);
   std::copy(p, p+m, params.begin());
@@ -236 +246 @@
 
   // then evaluate
-  if (!input_data.empty()) {
+  if (!output_data.empty()) {
     inputs_t::const_iterator initer = input_data.begin();
     outputs_t::const_iterator outiter = output_data.begin();
@@ -251 +261 @@
       x[index] = std::accumulate(differences.begin(), differences.end(), 0.);
     }
-  } else {
-    for (register int i=0;i<n;++i)
-      x[i] = 0.;
-  }
-}
+  }
+}