Changeset 945797 for src/Potentials/PotentialTrainer.cpp

Timestamp:

Sep 6, 2016, 2:36:46 PM (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:

ce70d25

Parents:

29ce5f

git-author:

Frederik Heber <heber@…> (09/01/16 14:45:46)

git-committer:

Frederik Heber <heber@…> (09/06/16 14:36:46)

Message:

FIX: PotentialTrainer::getFirstGraphwithSpecifiedElements() did not match graph exactly.

• we just checked for the set of elements to be contained but the given set of elements needs to be matched exactly, e.g. CNH4 contains CH4 but is not what we want.

File:

• src/Potentials/PotentialTrainer.cpp (modified) (2 diffs)

src/Potentials/PotentialTrainer.cpp

@@ -192 +192 @@
   ASSERT( !counts_per_charge.empty(),
       "getFirstGraphwithSpecifiedElements() - charge counts are empty?");
-  LOG(2, "DEBUG: counts_per_charge is " << counts_per_charge << ".");
+  LOG(1, "DEBUG: counts_per_charge is " << counts_per_charge << ".");
   // we want to check each (unique) key only once
   HomologyContainer::const_key_iterator olditer = homologies.key_end();
@@ -203 +203 @@
     else
       olditer = iter;
-    // if it's a new key, check if every element has the right number of counts
-    Extractors::elementcounts_t::const_iterator countiter = counts_per_charge.begin();
-    for (; countiter != counts_per_charge.end(); ++countiter)
-      if (!(*iter).hasTimesAtomicNumber(
-          static_cast<size_t>(countiter->first),
-          static_cast<size_t>(countiter->second))
-          )
-        break;
-    if( countiter == counts_per_charge.end())
+    // check whether we have the same set of atomic numbers
+    const HomologyGraph::nodes_t &nodes = (*iter).getNodes();
+    Extractors::elementcounts_t nodes_counts_per_charge;
+    for (HomologyGraph::nodes_t::const_iterator nodeiter = nodes.begin();
+        nodeiter != nodes.end(); ++nodeiter) {
+      const Extractors::element_t elem = nodeiter->first.getAtomicNumber();
+      const std::pair<Extractors::elementcounts_t::iterator, bool> inserter =
+          nodes_counts_per_charge.insert( std::make_pair(elem, (Extractors::count_t)nodeiter->second ) );
+      if (!inserter.second)
+        inserter.first->second += (Extractors::count_t)nodeiter->second;
+    }
+    LOG(1, "DEBUG: Node (" << *iter << ")'s counts_per_charge is " << nodes_counts_per_charge << ".");
+    if (counts_per_charge == nodes_counts_per_charge)
       return *iter;
   }