Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        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
        Candidate_v1.7.0
        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_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
        IndependentFragmentGrids
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        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
      
      
      
| Rev | Line |   | 
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| [d76ce74] | 1 | /*
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 | 2 |  * PotentialFactory.hpp
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 | 3 |  *
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 | 4 |  *  Created on: 30.11.2012
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 | 5 |  *      Author: heber
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 | 6 |  */
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 | 7 | 
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 | 8 | #ifndef POTENTIALFACTORY_HPP_
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 | 9 | #define POTENTIALFACTORY_HPP_
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 | 10 | 
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 | 11 | // include config.h
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 | 12 | #ifdef HAVE_CONFIG_H
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 | 13 | #include <config.h>
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 | 14 | #endif
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 | 15 | 
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 | 16 | #include <string>
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| [b3b31e] | 17 | #include <iosfwd>
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| [d76ce74] | 18 | 
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 | 19 | #include "CodePatterns/Singleton.hpp"
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 | 20 | 
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| [fdd23a] | 21 | #include "Potentials/EmpiricalPotential.hpp"
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| [931077] | 22 | #include "Potentials/Specifics/PotentialTypes.hpp"
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| [f6abb1] | 23 | #include "Potentials/StreamFactory_EmpiricalPotential.hpp"
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| [d76ce74] | 24 | 
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 | 25 | /** Class that creates instances of potentials.
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 | 26 |  *
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 | 27 |  * This is a factory pattern.
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 | 28 |  *
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 | 29 |  */
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| [f6abb1] | 30 | class PotentialFactory :
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 | 31 |     public Singleton<PotentialFactory>,
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 | 32 |     public StreamFactory<EmpiricalPotential>
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| [d76ce74] | 33 | {
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 | 34 |   //!> make Singleton template friend
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 | 35 |   friend class Singleton<PotentialFactory>;
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 | 36 | 
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| [f6abb1] | 37 | protected:
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 | 38 | 
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 | 39 |   /** Returns a default potential to which only we have access.
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| [d76ce74] | 40 |    *
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 | 41 |    */
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| [f6abb1] | 42 |   EmpiricalPotential* getDefaultPotential(const std::string &_name) const;
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 | 43 | 
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 | 44 | public:
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| [d76ce74] | 45 | 
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| [b3b31e] | 46 |   /** Creates an instance of the requested potential.
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 | 47 |    *
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 | 48 |    * \param potentialtype key of potential to create
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| [f6abb1] | 49 |    * \param charges charges for which the potential is (to be) fitted
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| [b3b31e] | 50 |    */
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 | 51 |   EmpiricalPotential *createInstance(
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 | 52 |       const std::string &potentialtype,
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| [f6abb1] | 53 |       const SerializablePotential::ParticleTypes_t &charges) const;
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| [b3b31e] | 54 | 
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| [d76ce74] | 55 |   //!> typedef for map to lookup type for a given name
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 | 56 |   typedef std::map< std::string, enum PotentialTypes > NameToType_t;
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 | 57 | 
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 | 58 |   //!> map for looking up type to a given name
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 | 59 |   static NameToType_t NameToType;
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 | 60 | 
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 | 61 |   //!> typedef for map to lookup name for a given type
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 | 62 |   typedef std::map< enum PotentialTypes,std::string > TypeToName_t;
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 | 63 | 
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 | 64 |   //!> map for looking up type to a given name
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 | 65 |   static TypeToName_t TypeToName;
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 | 66 | 
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| [f6abb1] | 67 |   static enum PotentialTypes getTypeForName(const std::string &_name);
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 | 68 | 
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 | 69 |   static const std::string & getNameForType(enum PotentialTypes _type);
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 | 70 | 
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| [d76ce74] | 71 | private:
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 | 72 |   PotentialFactory() {}
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 | 73 |   ~PotentialFactory() {}
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 | 74 | };
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 | 75 | 
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 | 76 | #endif /* POTENTIALFACTORY_HPP_ */
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