Changeset d33f24 for src/Potentials/PotentialTrainer.cpp

Timestamp:

Sep 9, 2016, 8:22:09 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, 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, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, 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, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

562b0a

Parents:

647148

git-author:

Frederik Heber <heber@…> (09/01/16 21:44:17)

git-committer:

Frederik Heber <heber@…> (09/09/16 08:22:09)

Message:

Added additional checks to training data sensibility of PotentialTrainer.

File:

• src/Potentials/PotentialTrainer.cpp (modified) (1 diff)

src/Potentials/PotentialTrainer.cpp

@@ -95 +95 @@
     TrainingData data(model->getSpecificFilter());
     data(_homologies.getHomologousGraphs(_graph));
+
+    // check data
+    const TrainingData::FilteredInputVector_t &inputs = data.getTrainingInputs();
+    for (TrainingData::FilteredInputVector_t::const_iterator iter = inputs.begin();
+        iter != inputs.end(); ++iter)
+      if (((*iter).empty()) || ((*iter).front().empty())) {
+        ELOG(1, "At least one of the training inputs is empty! Correct fragment and potential charges selected?");
+        return false;
+      }
+    const TrainingData::OutputVector_t &outputs = data.getTrainingOutputs();
+    for (TrainingData::OutputVector_t::const_iterator iter = outputs.begin();
+        iter != outputs.end(); ++iter)
+      if ((*iter).empty()) {
+        ELOG(1, "At least one of the training outputs is empty! Correct fragment and potential charges selected?");
+        return false;
+      }
 
     // print distances and energies if desired for debugging