Changeset f4496d for src/FunctionApproximation

Timestamp:

Jun 27, 2014, 9:32:29 PM (11 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:

16227a

Parents:

4e009d

git-author:

Frederik Heber <heber@…> (02/27/14 21:26:39)

git-committer:

Frederik Heber <heber@…> (06/27/14 21:32:29)

Message:

Extracted associating each configuration with its L2 error into TrainingData.

Location:

src/FunctionApproximation

Files:

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

src/FunctionApproximation/TrainingData.cpp

@@ -41 +41 @@
 #include <algorithm>
 #include <boost/bind.hpp>
+#include <boost/foreach.hpp>
 #include <boost/lambda/lambda.hpp>
 #include <iostream>
+#include <sstream>
 
 #include "CodePatterns/Assert.hpp"
@@ -49 +51 @@
 
 #include "Fragmentation/Summation/SetValues/Fragment.hpp"
+#include "FunctionApproximation/FunctionArgument.hpp"
 #include "FunctionApproximation/FunctionModel.hpp"
 #include "FunctionApproximation/Extractors.hpp"
@@ -105 +108 @@
 }
 
+const TrainingData::L2ErrorConfigurationIndexMap_t
+TrainingData::getWorstFragmentMap(
+      const FunctionModel &model,
+      const range_t &range) const
+{
+  TrainingData::L2ErrorConfigurationIndexMap_t WorseFragmentMap;
+  // fragments make it into the container in reversed order, hence count from top down
+  size_t index= std::distance(range.first, range.second)-1;
+  InputVector_t::const_iterator initer = ArgumentVector.begin();
+  OutputVector_t::const_iterator outiter = EnergyVector.begin();
+  for (; initer != ArgumentVector.end(); ++initer, ++outiter) {
+    // calculate value from potential
+    const FunctionModel::arguments_t &args = *initer;
+    const FunctionModel::results_t result = model(args);
+    const double energy = (*outiter)[0];
+
+    // insert difference into map
+    const double error = fabs(energy - result[0]);
+    WorseFragmentMap.insert( std::make_pair( error, index-- ) );
+
+    {
+      // give only the distances in the debugging text
+      std::stringstream streamargs;
+      BOOST_FOREACH (argument_t arg, args) {
+        streamargs << " " << arg.distance;
+      }
+      LOG(2, "DEBUG: frag.#" << index+1 << "'s error is |" << energy << " - " << result[0]
+          << "| = " << error << " for args " << streamargs.str() << ".");
+    }
+  }
+
+  return WorseFragmentMap;
+}
+
 const TrainingData::DistanceEnergyTable_t TrainingData::getDistanceEnergyTable() const
 {

src/FunctionApproximation/TrainingData.hpp

@@ -45 +45 @@
   //!> Typedef for a table with columns of all distances and the energy
   typedef std::vector< std::vector<double> > DistanceEnergyTable_t;
+  //!> Typedef for a map of each fragment with error.
+  typedef std::multimap< double, size_t > L2ErrorConfigurationIndexMap_t;
+
 
 public:
@@ -114 +117 @@
   const double getLMaxError(const FunctionModel &model) const;
 
+  /** Calculate the Lmax error of a given \a model against the stored training data.
+   *
+   * \param model model whose Lmax error to calculate
+   * \param range given range within a HomologyContainer of homologous fragments
+   * \return map with L2 error per configuration
+   */
+  const L2ErrorConfigurationIndexMap_t getWorstFragmentMap(
+      const FunctionModel &model,
+      const range_t &range) const;
+
   /** Creates a table of columns with all distances and the energy.
    *