Changeset d5ca1a for src/Potentials/Specifics/PairPotential_LennardJones.hpp

Timestamp:

Nov 4, 2016, 9:37:50 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:

67044a

Parents:

c5e75f3

git-author:

Frederik Heber <heber@…> (10/03/16 18:26:30)

git-committer:

Frederik Heber <heber@…> (11/04/16 09:37:50)

Message:

Added HomologyGraph describing binding model to every EmpiricalPotential.

File:

• src/Potentials/Specifics/PairPotential_LennardJones.hpp (modified) (2 diffs)

src/Potentials/Specifics/PairPotential_LennardJones.hpp

@@ -187 +187 @@
   };
 
+  /** Getter for the graph specifying the binding model of the potential.
+   *
+   * \return HomologyGraph of the binding model
+   */
+  const HomologyGraph& getBindingModel() const
+  { return bindingmodel; }
+
 private:
   /** Sets some sensible default parameter values.
@@ -205 +212 @@
   //!> internal coordinator object for converting arguments_t
   static Coordinator::ptr coordinator;
+
+  //!> binding model for this potential
+  const HomologyGraph bindingmodel;
 };