Changeset 04cc7e for src/FunctionApproximation

Timestamp:

Feb 24, 2013, 12:58:53 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:

37e910

Parents:

52e7da

git-author:

Frederik Heber <heber@…> (11/21/12 11:06:00)

git-committer:

Frederik Heber <heber@…> (02/24/13 12:58:53)

Message:

Added pretty printer for distance-energy tables.

• added TrainingData::getDistanceEnergyTable() for obtaining data in unified table.
• added pretty printer writeDistanceEnergyTable() in header file in namespace _detail.

Location:

src/FunctionApproximation

Files:

• Makefile.am (modified) (1 diff)
• TrainingData.cpp (modified) (2 diffs)
• TrainingData.hpp (modified) (2 diffs)
• writeDistanceEnergyTable.hpp (added)

src/FunctionApproximation/Makefile.am

@@ -11 +11 @@
         FunctionApproximation/FunctionArgument.hpp \
         FunctionApproximation/FunctionModel.hpp \
-        FunctionApproximation/TrainingData.hpp
-        
+        FunctionApproximation/TrainingData.hpp \
+        FunctionApproximation/writeDistanceEnergyTable.hpp
+
 if CONDLEVMAR
 FUNCTIONAPPROXIMATIONSOURCE += \

src/FunctionApproximation/TrainingData.cpp

@@ -38 +38 @@
 #include "TrainingData.hpp"
 
+#include <boost/bind.hpp>
 #include <iostream>
 
+#include "CodePatterns/Assert.hpp"
 #include "CodePatterns/toString.hpp"
 
@@ -93 +95 @@
 }
 
+const TrainingData::DistanceEnergyTable_t TrainingData::getDistanceEnergyTable() const
+{
+  TrainingData::DistanceEnergyTable_t table;
+  const InputVector_t &DistanceVector = getTrainingInputs();
+  const OutputVector_t &EnergyVector = getTrainingOutputs();
+
+  /// extract distance member variable from argument_t and first value from results_t
+  OutputVector_t::const_iterator ergiter = EnergyVector.begin();
+  for (InputVector_t::const_iterator iter = DistanceVector.begin();
+      iter != DistanceVector.end(); ++iter, ++ergiter) {
+    ASSERT( ergiter != EnergyVector.end(),
+        "TrainingData::getDistanceEnergyTable() - less output than input values.");
+    std::vector< double > values(iter->size(), 0.);
+    // transform all distances
+    const FunctionModel::arguments_t &args = *iter;
+    std::transform(
+        args.begin(), args.end(),
+        values.begin(),
+        boost::bind(&argument_t::distance, _1));
+
+    // get first energy value
+    values.push_back((*ergiter)[0]);
+
+    // push as table row
+    table.push_back(values);
+  }
+
+  return table;
+}
+
 std::ostream &operator<<(std::ostream &out, const TrainingData &data)
 {

src/FunctionApproximation/TrainingData.hpp

@@ -41 +41 @@
   //!> Typedef for a function containing how to extract required information from a Fragment.
   typedef boost::function< FunctionModel::arguments_t (const Fragment &, const size_t)> extractor_t;
+  //!> Typedef for a table with columns of all distances and the energy
+  typedef std::vector< std::vector<double> > DistanceEnergyTable_t;
 
 public:
@@ -93 +95 @@
   const double getLMaxError(const FunctionModel &model) const;
 
+  /** Creates a table of columns with all distances and the energy.
+   *
+   * \return array with first columns containing distances, last column energy
+   */
+  const DistanceEnergyTable_t getDistanceEnergyTable() const;
+
 private:
   // prohibit use of default constructor, as we always require extraction functor.