Changeset 4f82f8 for src/Potentials/EmpiricalPotential.hpp
- Timestamp:
- Dec 19, 2012, 3:25:30 PM (12 years ago)
- 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)
- File:
-
- 1 edited
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- Unmodified
- Added
- Removed
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src/Potentials/EmpiricalPotential.hpp
r66cfc7 r4f82f8 17 17 #include <vector> 18 18 19 #include "FunctionApproximation/FunctionArgument.hpp" 20 19 21 /** An EmpiricalPotential is a function that is given a vector of objects as 20 22 * arguments which it uses to evaluate an internal function and returns a … … 29 31 { 30 32 public: 31 /** This class encapsulates all information with respect to a single argument32 * for a empirical potential function.33 */34 struct argument_t35 {36 //!> indices between which the distance is given37 std::pair<size_t, size_t> indices;38 //!> distance39 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:49 33 /** Default constructor for class EmpiricalPotential. 50 34 * 51 35 */ 52 EmpiricalPotential() ;36 EmpiricalPotential() {} 53 37 54 38 /** Destructor for class EmpiricalPotential. … … 56 40 */ 57 41 virtual ~EmpiricalPotential() {} 58 59 /** This evaluates the internal function with the given list of \a arguments.60 *61 * @param arguments arguments for the internal function62 * @return result of the function evaluation63 */64 result_t operator()(const arguments_t &arguments) const;65 66 /** This evaluates the first derivative of the internal function with the67 * given list of \a arguments.68 *69 * @param arguments arguments for the internal function70 * @return result vector with same number of components as \a arguments71 */72 derivative_components_t derivative(const arguments_t &arguments) const;73 42 }; 74 43
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