Changeset dd8094 for src/FunctionApproximation

Timestamp:

Feb 25, 2013, 5:28:57 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:

edac7c

Parents:

2ba2ed

git-author:

Frederik Heber <heber@…> (11/14/12 10:06:53)

git-committer:

Frederik Heber <heber@…> (02/25/13 17:28:57)

Message:

Added getTrainingOutputAverage() used to initialize all_energy_offset in LevMartester.

Location:

src/FunctionApproximation

Files:

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

src/FunctionApproximation/TrainingData.cpp

@@ -38 +38 @@
 #include "TrainingData.hpp"
 
+#include <algorithm>
 #include <boost/bind.hpp>
+#include <boost/lambda/lambda.hpp>
 #include <iostream>
 
 #include "CodePatterns/Assert.hpp"
+#include "CodePatterns/Log.hpp"
 #include "CodePatterns/toString.hpp"
 
@@ -125 +128 @@
 }
 
+const FunctionModel::results_t TrainingData::getTrainingOutputAverage() const
+{
+  if (EnergyVector.size() != 0) {
+    FunctionApproximation::outputs_t::const_iterator outiter = EnergyVector.begin();
+    FunctionModel::results_t result(*outiter);
+    for (++outiter; outiter != EnergyVector.end(); ++outiter)
+      for (size_t index = 0; index < (*outiter).size(); ++index)
+        result[index] += (*outiter)[index];
+    LOG(2, "DEBUG: Sum of EnergyVector is " << result << ".");
+    const double factor = 1./EnergyVector.size();
+    std::transform(result.begin(), result.end(), result.begin(),
+        boost::lambda::_1 * factor);
+    LOG(2, "DEBUG: Average EnergyVector is " << result << ".");
+    return result;
+  }
+  return FunctionModel::results_t();
+}
+
 std::ostream &operator<<(std::ostream &out, const TrainingData &data)
 {

src/FunctionApproximation/TrainingData.hpp

@@ -81 +81 @@
   }
 
+  /** Returns the average of each component over all OutputVectors.
+   *
+   * This is useful for initializing the offset of the potential.
+   *
+   * @return average output vector
+   */
+  const FunctionModel::results_t getTrainingOutputAverage() const;
+
   /** Calculate the L2 error of a given \a model against the stored training data.
    *