Changeset 04cc7e for src/LevMartester.cpp

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.

File:

• src/LevMartester.cpp (modified) (4 diffs)

src/LevMartester.cpp

@@ -66 +66 @@
 #include "FunctionApproximation/FunctionModel.hpp"
 #include "FunctionApproximation/TrainingData.hpp"
+#include "FunctionApproximation/writeDistanceEnergyTable.hpp"
 #include "Helpers/defs.hpp"
 #include "Potentials/Specifics/PairPotential_Morse.hpp"
@@ -248 +249 @@
         );
     AngleData(homologies.getHomologousGraphs(graph));
-    LOG(1, "INFO: I gathered the following training data: " << AngleData);
+    LOG(1, "INFO: I gathered the following training data:\n" <<
+        _detail::writeDistanceEnergyTable(AngleData.getDistanceEnergyTable()));
     // NOTICE that distance are in bohrradi as they come from MPQC!
 
@@ -285 +287 @@
         );
     MorseData(homologies.getHomologousGraphs(graph));
-    LOG(1, "INFO: I gathered the following training data: " << MorseData);
+    LOG(1, "INFO: I gathered the following training data:\n" <<
+        _detail::writeDistanceEnergyTable(MorseData.getDistanceEnergyTable()));
     // NOTICE that distance are in bohrradi as they come from MPQC!
 
@@ -319 +322 @@
         );
     TersoffData( homologies.getHomologousGraphs(graph) );
-    LOG(1, "INFO: I gathered the following training data: " << TersoffData);
+    LOG(1, "INFO: I gathered the following training data:\n" <<
+        _detail::writeDistanceEnergyTable(TersoffData.getDistanceEnergyTable()));
     // NOTICE that distance are in bohrradi as they come from MPQC!