Changeset 4f82f8 for src/Potentials/EmpiricalPotential.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/EmpiricalPotential.hpp (modified) (3 diffs)

src/Potentials/EmpiricalPotential.hpp ¶

@@ -17 +17 @@
 #include <vector>
 
+#include "FunctionApproximation/FunctionArgument.hpp"
+
 /** An EmpiricalPotential is a function that is given a vector of objects as
  * arguments which it uses to evaluate an internal function and returns a
@@ -29 +31 @@
 {
 public:
-  /** This class encapsulates all information with respect to a single argument
-   *  for a empirical potential function.
-   */
-  struct argument_t
-  {
-    //!> indices between which the distance is given
-    std::pair<size_t, size_t> indices;
-    //!> distance
-    double distance;
-  };
-
-  //!> typedef on the result value of operator()
-  typedef double result_t;
-  //!> typedef on the result value of derivative()
-  typedef std::vector<result_t> derivative_components_t;
-  //!> typedef for the list of argument_t to be given to operator().
-  typedef std::vector<argument_t> arguments_t;
-public:
   /** Default constructor for class EmpiricalPotential.
    *
    */
-  EmpiricalPotential();
+  EmpiricalPotential() {}
 
   /** Destructor for class EmpiricalPotential.
@@ -56 +40 @@
    */
   virtual ~EmpiricalPotential() {}
-
-  /** This evaluates the internal function with the given list of \a arguments.
-   *
-   * @param arguments arguments for the internal function
-   * @return result of the function evaluation
-   */
-  result_t operator()(const arguments_t &arguments) const;
-
-  /** This evaluates the first derivative of the internal function with the
-   * given list of \a arguments.
-   *
-   * @param arguments arguments for the internal function
-   * @return result vector with same number of components as \a arguments
-   */
-  derivative_components_t derivative(const arguments_t &arguments) const;
 };