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 6367dd was             b5b01e, checked in by Frederik Heber <heber@…>, 12 years ago | 
        
          | 
ActionState extracted into own header file, rename Action::state_ptr -> ActionState::ptr.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.6 KB | 
      
      
| Rev | Line |  | 
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| [7c4e29] | 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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| [56f73b] | 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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| [b54ac8] | 17 | #include "Actions/Calculation.hpp" | 
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|  | 18 |  | 
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| [7c4e29] | 19 | #include <cassert> | 
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|  | 20 |  | 
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| [ce7fdc] | 21 | using namespace MoleCuilder; | 
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|  | 22 |  | 
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| [7c4e29] | 23 | template<typename T> | 
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| [0c8056] | 24 | Calculation<T>::Calculation(int _maxSteps, const ActionTrait &_trait, ActionRegistry * const _AR) : | 
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|  | 25 | Process(_maxSteps,_trait,_AR), | 
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| [ead4e6] | 26 | result(0), | 
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|  | 27 | done(false) | 
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| [7c4e29] | 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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| [b54ac8] | 32 | { | 
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|  | 33 | delete result; | 
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|  | 34 | } | 
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| [7c4e29] | 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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| [b5b01e] | 39 | ActionState::ptr Calculation<T>::performCall(){ | 
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| [b54ac8] | 40 | reset(); | 
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|  | 41 | (*this)(); | 
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| [67e2b3] | 42 | return Action::success; | 
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| [7c4e29] | 43 | } | 
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|  | 44 |  | 
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|  | 45 | template<typename T> | 
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| [b5b01e] | 46 | ActionState::ptr Calculation<T>::performUndo(ActionState::ptr){ | 
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| [67e2b3] | 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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| [b5b01e] | 51 | ActionState::ptr Calculation<T>::performRedo(ActionState::ptr){ | 
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| [67e2b3] | 52 | ASSERT(0,"Cannot redo a calculation"); | 
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|  | 53 | return Action::success; | 
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|  | 54 | } | 
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| [7c4e29] | 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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| [67e2b3] | 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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| [7c4e29] | 68 | // methods for calculation infrastructure | 
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|  | 69 |  | 
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|  | 70 | template<typename T> | 
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| [b54ac8] | 71 | T Calculation<T>::operator()(){ | 
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| [7c4e29] | 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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| [b54ac8] | 76 | return *result; | 
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| [7c4e29] | 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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| [b54ac8] | 93 | delete result; | 
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| [7c4e29] | 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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