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_impl.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_IMPL_HPP_ | 
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| 9 | #define CALCULATION_IMPL_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/Calculation.hpp" | 
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| 18 |  | 
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| 19 | #include <cassert> | 
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| 20 |  | 
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| 21 | using namespace MoleCuilder; | 
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| 22 |  | 
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| 23 | template<typename T> | 
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| 24 | Calculation<T>::Calculation(int _maxSteps, const ActionTrait &_trait, bool _doRegister) : | 
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| 25 | Process(_maxSteps,_trait,_doRegister), | 
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| 26 | result(0), | 
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| 27 | done(false) | 
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| 28 | {} | 
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| 29 |  | 
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| 30 | template<typename T> | 
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| 31 | Calculation<T>::~Calculation() | 
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| 32 | { | 
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| 33 | delete result; | 
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| 34 | } | 
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| 35 |  | 
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| 36 | // methods inherited from Action | 
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| 37 |  | 
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| 38 | template<typename T> | 
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| 39 | Action::state_ptr Calculation<T>::performCall(){ | 
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| 40 | reset(); | 
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| 41 | (*this)(); | 
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| 42 | return Action::success; | 
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| 43 | } | 
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| 44 |  | 
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| 45 | template<typename T> | 
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| 46 | Action::state_ptr Calculation<T>::performUndo(Action::state_ptr){ | 
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| 47 | ASSERT(0,"Cannot undo a calculation"); | 
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| 48 | return Action::success; | 
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| 49 | } | 
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| 50 | template<typename T> | 
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| 51 | Action::state_ptr Calculation<T>::performRedo(Action::state_ptr){ | 
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| 52 | ASSERT(0,"Cannot redo a calculation"); | 
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| 53 | return Action::success; | 
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| 54 | } | 
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| 55 |  | 
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| 56 | template<typename T> | 
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| 57 | bool Calculation<T>::canUndo() | 
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| 58 | { | 
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| 59 | return false; | 
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| 60 | } | 
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| 61 |  | 
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| 62 | template<typename T> | 
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| 63 | bool Calculation<T>::shouldUndo() | 
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| 64 | { | 
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| 65 | return false; | 
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| 66 | } | 
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| 67 |  | 
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| 68 | // methods for calculation infrastructure | 
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| 69 |  | 
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| 70 | template<typename T> | 
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| 71 | T Calculation<T>::operator()(){ | 
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| 72 | if(!done){ | 
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| 73 | result = doCalc(); | 
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| 74 | done = true; | 
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| 75 | } | 
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| 76 | return *result; | 
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| 77 | } | 
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| 78 |  | 
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| 79 | template<typename T> | 
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| 80 | bool Calculation<T>::hasResult(){ | 
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| 81 | return done; | 
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| 82 | } | 
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| 83 |  | 
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| 84 | template<typename T> | 
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| 85 | T Calculation<T>::getResult(){ | 
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| 86 | assert(done && "No result calculated"); | 
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| 87 | return *result; | 
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| 88 | } | 
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| 89 |  | 
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| 90 | template<typename T> | 
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| 91 | void Calculation<T>::reset(){ | 
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| 92 | done = false; | 
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| 93 | delete result; | 
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| 94 | result = 0; | 
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| 95 | } | 
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| 96 |  | 
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| 97 | #endif /* CALCULATION_IMPL_HPP_ */ | 
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