Changeset 3400bb for src/Potentials

Timestamp:

Nov 4, 2016, 9:37:48 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

2d1280

Parents:

d24750

git-author:

Frederik Heber <heber@…> (11/03/16 11:17:49)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:48)

Message:

MEMFIX: PotentialTrainer::operator() had potential memory leak.

File:

• src/Potentials/PotentialTrainer.cpp (modified) (5 diffs)

src/Potentials/PotentialTrainer.cpp

@@ -76 +76 @@
 {
   // fit potential
-  FunctionModel *model = new CompoundPotential(_graph);
-  ASSERT( model != NULL,
-      "PotentialTrainer::operator() - model is NULL.");
-
-  {
-    CompoundPotential *compound = static_cast<CompoundPotential *>(model);
-    if (compound->begin() == compound->end()) {
-      ELOG(1, "Could not find any suitable potentials for the compound potential.");
-      return false;
-    }
+  CompoundPotential compound(_graph);
+  FunctionModel &model = assert_cast<FunctionModel &>(compound);
+
+  if (compound.begin() == compound.end()) {
+    ELOG(1, "Could not find any suitable potentials for the compound potential.");
+    return false;
   }
 
   /******************** TRAINING ********************/
   // fit potential
-  FunctionModel::parameters_t bestparams(model->getParameterDimension(), 0.);
+  FunctionModel::parameters_t bestparams(model.getParameterDimension(), 0.);
   {
     // Afterwards we go through all of this type and gather the distance and the energy value
-    TrainingData data(model->getSpecificFilter());
+    TrainingData data(model.getSpecificFilter());
     data(_homologies.getHomologousGraphs(_graph));
 
@@ -145 +141 @@
       ELOG(2, "threshold parameter always overrules max_runs, both are specified.");
     // now perform the function approximation by optimizing the model function
-    FunctionApproximation approximator(data, *model, _threshold, _maxiterations);
-    if (model->isBoxConstraint() && approximator.checkParameterDerivatives()) {
+    FunctionApproximation approximator(data, model, _threshold, _maxiterations);
+    if (model.isBoxConstraint() && approximator.checkParameterDerivatives()) {
       double l2error = std::numeric_limits<double>::max();
       // seed with current time
@@ -157 +153 @@
       do {
         // generate new random initial parameter values
-        model->setParametersToRandomInitialValues(data);
+        model.setParametersToRandomInitialValues(data);
         LOG(1, "INFO: Initial parameters of run " << runs << " are "
-            << model->getParameters() << ".");
+            << model.getParameters() << ".");
         approximator(FunctionApproximation::ParameterDerivative);
         LOG(1, "INFO: Final parameters of run " << runs << " are "
-            << model->getParameters() << ".");
-        const double new_l2error = data.getL2Error(*model);
+            << model.getParameters() << ".");
+        const double new_l2error = data.getL2Error(model);
         if (new_l2error < l2error) {
           // store currently best parameters
           l2error = new_l2error;
-          bestparams = model->getParameters();
+          bestparams = model.getParameters();
           LOG(1, "STATUS: New fit from run " << runs
               << " has better error of " << l2error << ".");
@@ -173 +169 @@
       } while (( ++runs < max_runs) || (l2error > threshold));
       // reset parameters from best fit
-      model->setParameters(bestparams);
+      model.setParameters(bestparams);
       LOG(1, "INFO: Best parameters with L2 error of "
-          << l2error << " are " << model->getParameters() << ".");
+          << l2error << " are " << model.getParameters() << ".");
     } else {
       return false;
@@ -183 +179 @@
     HomologyContainer::range_t fragmentrange = _homologies.getHomologousGraphs(_graph);
     TrainingData::L2ErrorConfigurationIndexMap_t WorseFragmentMap =
-        data.getWorstFragmentMap(*model, fragmentrange);
+        data.getWorstFragmentMap(model, fragmentrange);
     LOG(0, "RESULT: WorstFragmentMap " << WorseFragmentMap << ".");
 
   }
-  delete model;
 
   return true;