Changeset c16cce

Timestamp:

Feb 27, 2013, 12:39:33 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:

1edc87

Parents:

3e236e

git-author:

Frederik Heber <heber@…> (12/06/12 14:16:57)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:39:33)

Message:

Training fragments are sorted by error to fit value into a map.

• this allows checking which fragments are the "worst" described. The numbering is checked to coincide with BondFragment.. files numbering.

File:

• src/LevMartester.cpp (modified) (2 diffs)

src/LevMartester.cpp

@@ -43 +43 @@
 #include <boost/bind.hpp>
 #include <boost/filesystem.hpp>
+#include <boost/foreach.hpp>
 #include <boost/function.hpp>
 #include <boost/program_options.hpp>
@@ -277 +278 @@
       }
 
-//      LOG(0, "RESULT: " << *model << ".");
-//
+      // create a map of each fragment with error.
+      typedef std::multimap< double, size_t > WorseFragmentMap_t;
+      WorseFragmentMap_t WorseFragmentMap;
+      HomologyContainer::range_t fragmentrange = homologies.getHomologousGraphs(graph);
+      // fragments make it into the container in reversed order, hence count from top down
+      size_t index= std::distance(fragmentrange.first, fragmentrange.second)-1;
+      for (HomologyContainer::const_iterator iter = fragmentrange.first;
+          iter != fragmentrange.second;
+          ++iter) {
+        const Fragment& fragment = iter->second.first;
+        const double &energy = iter->second.second;
+
+        // create arguments from the fragment
+        FunctionModel::extractor_t extractor = model->getFragmentSpecificExtractor(charges);
+        FunctionModel::arguments_t args = extractor(fragment, 1);
+
+        // calculate value from potential
+        const double fitvalue = (*model)(args)[0];
+
+        // insert difference into map
+        const double error = fabs(energy - fitvalue);
+        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*AtomicLengthToAngstroem;
+          }
+          LOG(2, "DEBUG: frag.#" << index+1 << "'s error is |" << energy << " - " << fitvalue
+              << "| = " << error << " for args " << streamargs.str() << ".");
+        }
+      }
+      LOG(0, "RESULT: WorstFragmentMap " << WorseFragmentMap << ".");
+
       params = model->getParameters();