Changeset 4f82f8 for src/Potentials/Specifics/PairPotential_Harmonic.hpp

Timestamp:

Dec 19, 2012, 3:25:30 PM (12 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:

c62f96

Parents:

66cfc7

git-author:

Frederik Heber <heber@…> (10/03/12 10:45:56)

git-committer:

Frederik Heber <heber@…> (12/19/12 15:25:30)

Message:

Rewrote EmpiricalPotentials and the specific implementations such that they are usable as FunctionModel's.

• FunctionArgument (i.e. argument_t) now resides with FunctionModel and is removed in EmpiricalPotentials.
• Empirical Potentials is now an empty interface and might be removed.

File:

• src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) (5 diffs)

src/Potentials/Specifics/PairPotential_Harmonic.hpp

@@ -17 +17 @@
 
 #include "Potentials/EmpiricalPotential.hpp"
+#include "FunctionApproximation/FunctionModel.hpp"
 
 /** This is the implementation of a harmonic pair potential.
@@ -23 +24 @@
  *
  */
-class PairPotential_Harmonic : public EmpiricalPotential
+class PairPotential_Harmonic : public EmpiricalPotential, public FunctionModel
 {
 public:
+  PairPotential_Harmonic();
   PairPotential_Harmonic(
       const double _spring_constant,
@@ -34 +36 @@
   virtual ~PairPotential_Harmonic() {}
 
+  /** Setter for parameters as required by FunctionModel interface.
+   *
+   * \param _params given set of parameters
+   */
+  void setParameters(const parameters_t &_params);
+
+  /** Getter for parameters as required by FunctionModel interface.
+   *
+   * \return set of parameters
+   */
+  parameters_t getParameters() const;
+
+  /** Getter for the number of parameters of this model function.
+   *
+   * \return number of parameters
+   */
+  size_t getParameterDimension() const
+  {
+    return 2;
+  }
+
   /** Evaluates the harmonic potential function for the given arguments.
    *
@@ -39 +62 @@
    * @return value of the potential function
    */
-  result_t operator()(const arguments_t &arguments) const;
+  results_t operator()(const arguments_t &arguments) const;
 
   /** Evaluates the derivative of the potential function.
@@ -50 +73 @@
 private:
   //!> the spring constant for the harmonic potential
-  const double spring_constant;
+  double spring_constant;
   //!> the equilibrium distance indicating the potential minimum
-  const double equilibrium_distance;
+  double equilibrium_distance;
 };