Ignore:
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.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Potentials/EmpiricalPotential.hpp

    r66cfc7 r4f82f8  
    1717#include <vector>
    1818
     19#include "FunctionApproximation/FunctionArgument.hpp"
     20
    1921/** An EmpiricalPotential is a function that is given a vector of objects as
    2022 * arguments which it uses to evaluate an internal function and returns a
     
    2931{
    3032public:
    31   /** This class encapsulates all information with respect to a single argument
    32    *  for a empirical potential function.
    33    */
    34   struct argument_t
    35   {
    36     //!> indices between which the distance is given
    37     std::pair<size_t, size_t> indices;
    38     //!> distance
    39     double distance;
    40   };
    41 
    42   //!> typedef on the result value of operator()
    43   typedef double result_t;
    44   //!> typedef on the result value of derivative()
    45   typedef std::vector<result_t> derivative_components_t;
    46   //!> typedef for the list of argument_t to be given to operator().
    47   typedef std::vector<argument_t> arguments_t;
    48 public:
    4933  /** Default constructor for class EmpiricalPotential.
    5034   *
    5135   */
    52   EmpiricalPotential();
     36  EmpiricalPotential() {}
    5337
    5438  /** Destructor for class EmpiricalPotential.
     
    5640   */
    5741  virtual ~EmpiricalPotential() {}
    58 
    59   /** This evaluates the internal function with the given list of \a arguments.
    60    *
    61    * @param arguments arguments for the internal function
    62    * @return result of the function evaluation
    63    */
    64   result_t operator()(const arguments_t &arguments) const;
    65 
    66   /** This evaluates the first derivative of the internal function with the
    67    * given list of \a arguments.
    68    *
    69    * @param arguments arguments for the internal function
    70    * @return result vector with same number of components as \a arguments
    71    */
    72   derivative_components_t derivative(const arguments_t &arguments) const;
    7342};
    7443
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