Changeset fdd23a


Ignore:
Timestamp:
Jul 8, 2013, 2:22:01 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:
3536a5f
Parents:
a953c4
git-author:
Frederik Heber <heber@…> (05/08/13 06:01:42)
git-committer:
Frederik Heber <heber@…> (07/08/13 14:22:01)
Message:

EmpiricalPotential now inherits/combines FunctionModel, SerializablePotential.

Location:
src/Potentials
Files:
16 edited

Legend:

Unmodified
Added
Removed

  • src/Potentials/EmpiricalPotential.hpp

    ra953c4 rfdd23a  
    1818
    1919#include "FunctionApproximation/FunctionArgument.hpp"
     20#include "FunctionApproximation/FunctionModel.hpp"
     21#include "Potentials/SerializablePotential.hpp"
    2022
    2123/** An EmpiricalPotential is a function that is given a vector of objects as
    … …  
    2830 *
    2931 */
    30 class EmpiricalPotential
     32class EmpiricalPotential :
     33    public FunctionModel,
     34    public SerializablePotential
    3135{
    3236public:
    … …  
    4347   *
    4448   */
    45   EmpiricalPotential() {}
     49  EmpiricalPotential(const ParticleTypes_t &_ParticleTypes) :
     50    SerializablePotential(_ParticleTypes)
     51  {}
    4652
    4753  /** Destructor for class EmpiricalPotential.

  • src/Potentials/PotentialFactory.cpp

    ra953c4 rfdd23a  
    9999#include "Potentials/Specifics/PotentialTypes.undef"
    100100
    101 FunctionModel *PotentialFactory::createInstance(
     101EmpiricalPotential *PotentialFactory::createInstance(
    102102    const std::string &potentialtype,
    103103    const SerializablePotential::ParticleTypes_t &types) const

  • src/Potentials/PotentialFactory.hpp

    ra953c4 rfdd23a  
    1818#include "CodePatterns/Singleton.hpp"
    1919
    20 #include "FunctionApproximation/FunctionModel.hpp"
     20#include "Potentials/EmpiricalPotential.hpp"
    2121#include "Potentials/Specifics/PotentialTypes.hpp"
    22 #include "Potentials/SerializablePotential.hpp"
    2322
    2423/** Class that creates instances of potentials.
    … …  
    3837   * \param charges charges for which the potential is (to be) fitted
    3938   */
    40   FunctionModel *createInstance(
     39  EmpiricalPotential *createInstance(
    4140      const std::string &potentialtype,
    4241      const SerializablePotential::ParticleTypes_t &charges) const;

  • src/Potentials/PotentialRegistry.cpp

    ra953c4 rfdd23a  
    4040
    4141CONSTRUCT_SINGLETON(PotentialRegistry)
    42 CONSTRUCT_REGISTRY(SerializablePotential)
     42CONSTRUCT_REGISTRY(EmpiricalPotential)

  • src/Potentials/PotentialRegistry.hpp

    ra953c4 rfdd23a  
    1616#include "CodePatterns/Registry.hpp"
    1717#include "CodePatterns/Singleton.hpp"
    18 #include "Potentials/SerializablePotential.hpp"
     18#include "Potentials/EmpiricalPotential.hpp"
    1919
    2020/** Potential Registry.
    … …  
    2929 * ones.
    3030 */
    31 class PotentialRegistry : public Singleton<PotentialRegistry>, public Registry<SerializablePotential>
     31class PotentialRegistry : public Singleton<PotentialRegistry>, public Registry<EmpiricalPotential>
    3232{
    3333  friend class Singleton<PotentialRegistry>;
    34   //friend class Registry<SerializablePotential>;
     34  //friend class Registry<EmpiricalPotential>;
    3535
    3636public:

  • src/Potentials/SerializablePotential.cpp

    ra953c4 rfdd23a  
    7676  for (; valueiter != params.end(); ++valueiter, ++nameiter) {
    7777    ASSERT( nameiter != paramNames.end(),
    78         "ManyBodyPotential_Tersoff::operator<<() - there are less names than parameters.");
     78        "SerializablePotential::operator<<() - there are less names than parameters.");
    7979    if (*nameiter != std::string(""))
    8080      ost << ",\t" << *nameiter << "=" << *valueiter;

  • src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp

    ra953c4 rfdd23a  
    8181    const ParticleTypes_t &_ParticleTypes
    8282    ) :
    83     SerializablePotential(_ParticleTypes),
     83    EmpiricalPotential(_ParticleTypes),
    8484    params(parameters_t(MAXPARAMS, 0.)),
    8585    R(3.2),
    … …  
    122122    const double &_h,
    123123    const double &_offset) :
    124   SerializablePotential(_ParticleTypes),
     124  EmpiricalPotential(_ParticleTypes),
    125125  params(parameters_t(MAXPARAMS, 0.)),
    126126  R(_R),

  • src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp

    ra953c4 rfdd23a  
    1919
    2020#include "Potentials/EmpiricalPotential.hpp"
    21 #include "Potentials/SerializablePotential.hpp"
    22 #include "FunctionApproximation/FunctionModel.hpp"
    2321
    2422class TrainingData;
    … …  
    3230 */
    3331class ManyBodyPotential_Tersoff :
    34   virtual public EmpiricalPotential,
    35   virtual public FunctionModel,
    36   virtual public SerializablePotential
     32  public EmpiricalPotential
    3733{
    3834  //!> grant unit test access to internal parts

  • src/Potentials/Specifics/PairPotential_Angle.cpp

    ra953c4 rfdd23a  
    6666    const ParticleTypes_t &_ParticleTypes
    6767    ) :
    68   SerializablePotential(_ParticleTypes),
     68  EmpiricalPotential(_ParticleTypes),
    6969  params(parameters_t(MAXPARAMS, 0.))
    7070{
    … …  
    8080    const double _equilibrium_distance,
    8181    const double _energy_offset) :
    82   SerializablePotential(_ParticleTypes),
     82  EmpiricalPotential(_ParticleTypes),
    8383  params(parameters_t(MAXPARAMS, 0.))
    8484{

  • src/Potentials/Specifics/PairPotential_Angle.hpp

    ra953c4 rfdd23a  
    2020
    2121#include "Potentials/EmpiricalPotential.hpp"
    22 #include "Potentials/SerializablePotential.hpp"
    23 #include "FunctionApproximation/FunctionModel.hpp"
    2422
    2523class TrainingData;
    … …  
    3129 */
    3230class PairPotential_Angle :
    33   virtual public EmpiricalPotential,
    34   virtual public FunctionModel,
    35   virtual public SerializablePotential
     31  public EmpiricalPotential
    3632{
    3733  //!> grant unit test access to internal parts

  • src/Potentials/Specifics/PairPotential_Harmonic.cpp

    ra953c4 rfdd23a  
    6565PairPotential_Harmonic::PairPotential_Harmonic(
    6666    const ParticleTypes_t &_ParticleTypes) :
    67     SerializablePotential(_ParticleTypes),
     67  EmpiricalPotential(_ParticleTypes),
    6868  params(parameters_t(MAXPARAMS, 0.))
    6969{
    … …  
    7979    const double _equilibrium_distance,
    8080    const double _energy_offset) :
    81   SerializablePotential(_ParticleTypes),
     81  EmpiricalPotential(_ParticleTypes),
    8282  params(parameters_t(MAXPARAMS, 0.))
    8383{

  • src/Potentials/Specifics/PairPotential_Harmonic.hpp

    ra953c4 rfdd23a  
    2020
    2121#include "Potentials/EmpiricalPotential.hpp"
    22 #include "Potentials/SerializablePotential.hpp"
    23 #include "FunctionApproximation/FunctionModel.hpp"
    2422
    2523class TrainingData;
    … …  
    3129 */
    3230class PairPotential_Harmonic :
    33   virtual public EmpiricalPotential,
    34   virtual public FunctionModel,
    35   virtual public SerializablePotential
     31  public EmpiricalPotential
    3632{
    3733  //!> grant unit test access to internal parts

  • src/Potentials/Specifics/PairPotential_Morse.cpp

    ra953c4 rfdd23a  
    6868    const ParticleTypes_t &_ParticleTypes
    6969    ) :
    70   SerializablePotential(_ParticleTypes),
     70  EmpiricalPotential(_ParticleTypes),
    7171  params(parameters_t(MAXPARAMS, 0.))
    7272{
    … …  
    8484    const double _dissociation_energy,
    8585    const double _energy_offset) :
    86   SerializablePotential(_ParticleTypes),
     86  EmpiricalPotential(_ParticleTypes),
    8787  params(parameters_t(MAXPARAMS, 0.))
    8888{

  • src/Potentials/Specifics/PairPotential_Morse.hpp

    ra953c4 rfdd23a  
    2020
    2121#include "Potentials/EmpiricalPotential.hpp"
    22 #include "Potentials/SerializablePotential.hpp"
    23 #include "FunctionApproximation/FunctionModel.hpp"
    2422
    2523class TrainingData;
    … …  
    3129 */
    3230class PairPotential_Morse :
    33   virtual public EmpiricalPotential,
    34   virtual public FunctionModel,
    35   virtual public SerializablePotential
     31  public EmpiricalPotential
    3632{
    3733  //!> grant unit test access to internal parts

  • src/Potentials/Specifics/SaturationPotential.cpp

    ra953c4 rfdd23a  
    7272SaturationPotential::SaturationPotential(
    7373    const ParticleTypes_t &_ParticleTypes) :
    74   SerializablePotential(_ParticleTypes),
     74  EmpiricalPotential(_ParticleTypes),
    7575  morse(_ParticleTypes),
    7676  angle(addSaturationType(_ParticleTypes)),
    … …  
    9393    const double _angle_spring_constant,
    9494    const double _angle_equilibrium_distance) :
    95   SerializablePotential(_ParticleTypes),
     95  EmpiricalPotential(_ParticleTypes),
    9696  morse(_ParticleTypes),
    9797  angle(addSaturationType(_ParticleTypes)),

  • src/Potentials/Specifics/SaturationPotential.hpp

    ra953c4 rfdd23a  
    2020
    2121#include "Potentials/EmpiricalPotential.hpp"
    22 #include "Potentials/SerializablePotential.hpp"
    2322#include "Potentials/Specifics/PairPotential_Angle.hpp"
    2423#include "Potentials/Specifics/PairPotential_Morse.hpp"
    25 #include "FunctionApproximation/FunctionModel.hpp"
    2624
    2725class TrainingData;
    … …  
    3129 */
    3230class SaturationPotential :
    33   virtual public EmpiricalPotential,
    34   virtual public FunctionModel,
    35   virtual public SerializablePotential
     31  public EmpiricalPotential
    3632{
    3733  //!> grant unit test access to internal parts
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