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
        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_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
      
      
        
          | Last change
 on this file since 51c3e4 was             047878, checked in by Tillmann Crueger <crueger@…>, 15 years ago | 
        
          | 
made all actions pass on the dialogs and add the corresponding queries
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.7 KB | 
      
      
| Rev | Line |  | 
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| [7c4e29] | 1 | /* | 
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|  | 2 | * Calculation.hpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: Feb 19, 2010 | 
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|  | 5 | *      Author: crueger | 
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|  | 6 | */ | 
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|  | 7 |  | 
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|  | 8 | #ifndef CALCULATION_HPP_ | 
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|  | 9 | #define CALCULATION_HPP_ | 
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|  | 10 |  | 
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|  | 11 | #include "Actions/Process.hpp" | 
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|  | 12 |  | 
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| [dbb474] | 13 | /** | 
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|  | 14 | * A calculation is a Process that has some kind of result. | 
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|  | 15 | * | 
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|  | 16 | * This class can be used in the same way as any other Action or Process, but has some special methods | 
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|  | 17 | * for inspecting the result of the calculation. | 
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|  | 18 | */ | 
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| [7c4e29] | 19 | template<typename T> | 
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| [b54ac8] | 20 | class Calculation : public Process | 
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| [7c4e29] | 21 | { | 
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|  | 22 | public: | 
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|  | 23 | Calculation(int _maxSteps, std::string _name, bool _doRegister=true); | 
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|  | 24 | virtual ~Calculation(); | 
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|  | 25 |  | 
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| [dbb474] | 26 | /** | 
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|  | 27 | * Reimplemented call method for Action Base class. | 
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|  | 28 | * Resets the result and then redoes the calculation. Can be used to retrigger calculations | 
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|  | 29 | * from menu Items or other places. | 
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|  | 30 | */ | 
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| [7c4e29] | 31 | virtual bool canUndo(); | 
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|  | 32 |  | 
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| [67e2b3] | 33 | virtual bool shouldUndo(); | 
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|  | 34 |  | 
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| [dbb474] | 35 | /** | 
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|  | 36 | * Does the actual calculation and returns the result. | 
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|  | 37 | * When the calculation has been done before it is not redone, but the previous cached result is returned. | 
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|  | 38 | * Call reset to delete the cached value. | 
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|  | 39 | */ | 
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| [b54ac8] | 40 | virtual T operator()(); | 
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| [dbb474] | 41 |  | 
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|  | 42 | /** | 
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|  | 43 | * Check if a cached result is available. | 
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|  | 44 | */ | 
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| [7c4e29] | 45 | virtual bool hasResult(); | 
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| [dbb474] | 46 |  | 
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|  | 47 | /** | 
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|  | 48 | * Get the cached result. | 
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|  | 49 | * Fails if there is no cached result. | 
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|  | 50 | */ | 
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| [7c4e29] | 51 | virtual T getResult(); | 
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| [dbb474] | 52 |  | 
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|  | 53 | /** | 
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|  | 54 | * Delete a previously calculated result from the cache. | 
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|  | 55 | */ | 
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| [7c4e29] | 56 | virtual void reset(); | 
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|  | 57 |  | 
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|  | 58 | protected: | 
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|  | 59 | T* result; | 
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| [dbb474] | 60 |  | 
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|  | 61 | /** | 
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|  | 62 | * Pure virtual method for implementation of the actual calculation procedure. | 
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|  | 63 | */ | 
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| [7c4e29] | 64 | virtual T* doCalc()=0; | 
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|  | 65 | private: | 
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| [5b0b98] | 66 | virtual Action::state_ptr performCall(); | 
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|  | 67 | virtual Action::state_ptr performUndo(Action::state_ptr); | 
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|  | 68 | virtual Action::state_ptr performRedo(Action::state_ptr); | 
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| [67e2b3] | 69 |  | 
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| [7c4e29] | 70 | bool done; | 
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|  | 71 | }; | 
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|  | 72 |  | 
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|  | 73 | #endif /* CALCULATION_HPP_ */ | 
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