Changeset c34711

Timestamp:

Oct 5, 2013, 9:31:54 AM (11 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:

5e4bfd

Parents:

38112d

git-author:

Frederik Heber <heber@…> (09/07/13 13:33:42)

git-committer:

Frederik Heber <heber@…> (10/05/13 09:31:54)

Message:

FIX: FitPotentialAction did not check whether potential already exists.

File:

• src/Actions/PotentialAction/FitPotentialAction.cpp (modified) (1 diff)

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -171 +171 @@
 
       // register desired potential and an additional constant one
-      EmpiricalPotential *potential =
-          PotentialFactory::getInstance().createInstance(
-              params.potentialtype.get(),
-              chargenumbers);
-      PotentialRegistry::getInstance().registerInstance(potential);
-      EmpiricalPotential *constant =
-          PotentialFactory::getInstance().createInstance(
-              std::string("constant"),
-              SerializablePotential::ParticleTypes_t());
-      PotentialRegistry::getInstance().registerInstance(constant);
+      {
+        EmpiricalPotential *potential =
+            PotentialFactory::getInstance().createInstance(
+                params.potentialtype.get(),
+                chargenumbers);
+        // check whether such a potential already exists
+        const std::string potential_name = potential->getName();
+        if (PotentialRegistry::getInstance().isPresentByName(potential_name)) {
+          delete potential;
+          potential = PotentialRegistry::getInstance().getByName(potential_name);
+        } else
+          PotentialRegistry::getInstance().registerInstance(potential);
+      }
+      {
+        EmpiricalPotential *constant =
+            PotentialFactory::getInstance().createInstance(
+                std::string("constant"),
+                SerializablePotential::ParticleTypes_t());
+        // check whether such a potential already exists
+        const std::string constant_name = constant->getName();
+        if (PotentialRegistry::getInstance().isPresentByName(constant_name)) {
+          delete constant;
+          constant = PotentialRegistry::getInstance().getByName(constant_name);
+        } else
+          PotentialRegistry::getInstance().registerInstance(constant);
+      }
     }
   }