Changeset 95304c for src/Actions

Timestamp:

Nov 4, 2016, 9:37:49 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:

6829d2

Parents:

f946b2

git-author:

Frederik Heber <heber@…> (10/02/16 11:50:53)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:49)

Message:

REFACTOR: Extracted registerPotentialIfNotPresent out of PotentialFitPotentialAction::performCall().

File:

• src/Actions/PotentialAction/FitPotentialAction.cpp (modified) (2 diffs)

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -69 +69 @@
 /** =========== define the function ====================== */
 
+static void registerPotentialIfNotPresent(
+    const std::string &_potentialtype,
+    const SerializablePotential::ParticleTypes_t &_types)
+{
+  EmpiricalPotential *potential =
+      PotentialFactory::getInstance().createInstance(_potentialtype,_types);
+  // 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);
+}
+
+
 ActionState::ptr PotentialFitPotentialAction::performCall() {
   // fragment specifies the homology fragment to use
@@ -87 +103 @@
 
     // register desired potential and an additional constant one
-    {
-      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);
-    }
+    registerPotentialIfNotPresent(params.potentialtype.get(),chargenumbers);
+    registerPotentialIfNotPresent(
+        std::string("constant"),
+        SerializablePotential::ParticleTypes_t());
   }