Changeset 9c793c for src/Potentials/EmpiricalPotential.hpp

Timestamp:

Nov 11, 2016, 2:25:36 PM (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:

f5dbea

Parents:

bc069f

git-author:

Frederik Heber <heber@…> (10/05/16 21:33:40)

git-committer:

Frederik Heber <heber@…> (11/11/16 14:25:36)

Message:

All ..Potentials now return BindingModel instead of HomologyGraph, Extractors::reorderArg..() uses it.

• Extractors::filterArg..() and ::reorderArg..() expect BindingModel instead of HomologyGraph.
• TESTFIX: Lennard Jones potential fitting regression test no longer fails because it is purely non-bonded.

File:

• src/Potentials/EmpiricalPotential.hpp (modified) (2 diffs)

src/Potentials/EmpiricalPotential.hpp

@@ -17 +17 @@
 #include <vector>
 
-#include "Fragmentation/Homology/HomologyGraph.hpp"
 #include "FunctionApproximation/FunctionArgument.hpp"
 #include "FunctionApproximation/FunctionModel.hpp"
+#include "Potentials/BindingModel.hpp"
 #include "Potentials/SerializablePotential.hpp"
 #include "Potentials/InternalCoordinates/Coordinator.hpp"
@@ -84 +84 @@
   /** Getter for the graph specifying the binding model of the potential.
    *
-   * \return HomologyGraph of the binding model
+   * \return BindingModel ref of the binding model
    */
-  virtual const HomologyGraph& getBindingModel() const=0;
+  virtual const BindingModel& getBindingModel() const=0;
 
 protected: