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
      
      
      
| Line |  | 
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| 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 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 |  | 
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| 17 | #include "Actions/Process.hpp" | 
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| 18 |  | 
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| 19 | namespace MoleCuilder { | 
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| 20 |  | 
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| 21 | /** | 
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| 22 | * A calculation is a Process that has some kind of result. | 
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| 23 | * | 
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| 24 | * This class can be used in the same way as any other Action or Process, but has some special methods | 
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| 25 | * for inspecting the result of the calculation. | 
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| 26 | */ | 
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| 27 | template<typename T> | 
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| 28 | class Calculation : public Process | 
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| 29 | { | 
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| 30 | public: | 
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| 31 | Calculation(int _maxSteps, const ActionTrait &_trait, bool _doRegister=true); | 
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| 32 | virtual ~Calculation(); | 
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| 33 |  | 
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| 34 | /** | 
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| 35 | * Reimplemented call method for Action Base class. | 
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| 36 | * Resets the result and then redoes the calculation. Can be used to retrigger calculations | 
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| 37 | * from menu Items or other places. | 
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| 38 | */ | 
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| 39 | virtual bool canUndo(); | 
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| 40 |  | 
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| 41 | virtual bool shouldUndo(); | 
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| 42 |  | 
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| 43 | /** | 
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| 44 | * Does the actual calculation and returns the result. | 
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| 45 | * When the calculation has been done before it is not redone, but the previous cached result is returned. | 
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| 46 | * Call reset to delete the cached value. | 
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| 47 | */ | 
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| 48 | virtual T operator()(); | 
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| 49 |  | 
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| 50 | /** | 
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| 51 | * Check if a cached result is available. | 
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| 52 | */ | 
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| 53 | virtual bool hasResult(); | 
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| 54 |  | 
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| 55 | /** | 
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| 56 | * Get the cached result. | 
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| 57 | * Fails if there is no cached result. | 
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| 58 | */ | 
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| 59 | virtual T getResult(); | 
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| 60 |  | 
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| 61 | /** | 
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| 62 | * Delete a previously calculated result from the cache. | 
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| 63 | */ | 
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| 64 | virtual void reset(); | 
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| 65 |  | 
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| 66 | protected: | 
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| 67 | T* result; | 
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| 68 |  | 
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| 69 | /** | 
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| 70 | * Pure virtual method for implementation of the actual calculation procedure. | 
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| 71 | */ | 
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| 72 | virtual T* doCalc()=0; | 
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| 73 | private: | 
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| 74 | virtual Action::state_ptr performCall(); | 
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| 75 | virtual Action::state_ptr performUndo(Action::state_ptr); | 
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| 76 | virtual Action::state_ptr performRedo(Action::state_ptr); | 
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| 77 |  | 
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| 78 | bool done; | 
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| 79 | }; | 
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| 80 |  | 
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| 81 | } | 
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| 82 |  | 
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| 83 | #endif /* CALCULATION_HPP_ */ | 
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