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 487ebb was             047878, checked in by Tillmann Crueger <crueger@…>, 15 years ago           | 
        
        
          | 
             
made all actions pass on the dialogs and add the corresponding queries 
 
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          | 
            File size:
            1.5 KB
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| 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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| [b54ac8] | 11 | #include "Actions/Calculation.hpp"
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 | 12 | 
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| [7c4e29] | 13 | #include <cassert>
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 | 14 | 
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 | 15 | template<typename T>
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| [b54ac8] | 16 | Calculation<T>::Calculation(int _maxSteps, std::string _name, bool _doRegister) :
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| [7c4e29] | 17 |   Process(_maxSteps,_name,_doRegister),
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| [ead4e6] | 18 |   result(0),
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 | 19 |   done(false)
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| [7c4e29] | 20 | {}
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 | 21 | 
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 | 22 | template<typename T>
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 | 23 | Calculation<T>::~Calculation()
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| [b54ac8] | 24 | {
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 | 25 |   delete result;
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 | 26 | }
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| [7c4e29] | 27 | 
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 | 28 | // methods inherited from Action
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 | 29 | 
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 | 30 | template<typename T>
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| [5b0b98] | 31 | Action::state_ptr Calculation<T>::performCall(){
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| [b54ac8] | 32 |   reset();
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 | 33 |   (*this)();
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| [67e2b3] | 34 |   return Action::success;
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| [7c4e29] | 35 | }
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 | 36 | 
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 | 37 | template<typename T>
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| [5b0b98] | 38 | Action::state_ptr Calculation<T>::performUndo(Action::state_ptr){
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| [67e2b3] | 39 |   ASSERT(0,"Cannot undo a calculation");
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 | 40 |   return Action::success;
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 | 41 | }
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 | 42 | template<typename T>
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| [5b0b98] | 43 | Action::state_ptr Calculation<T>::performRedo(Action::state_ptr){
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| [67e2b3] | 44 |   ASSERT(0,"Cannot redo a calculation");
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 | 45 |   return Action::success;
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 | 46 | }
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| [7c4e29] | 47 | 
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 | 48 | template<typename T>
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 | 49 | bool Calculation<T>::canUndo()
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 | 50 | {
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 | 51 |   return false;
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 | 52 | }
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 | 53 | 
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| [67e2b3] | 54 | template<typename T>
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 | 55 | bool Calculation<T>::shouldUndo()
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 | 56 | {
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 | 57 |   return false;
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 | 58 | }
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 | 59 | 
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| [7c4e29] | 60 | // methods for calculation infrastructure
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 | 61 | 
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 | 62 | template<typename T>
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| [b54ac8] | 63 | T Calculation<T>::operator()(){
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| [7c4e29] | 64 |   if(!done){
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 | 65 |     result = doCalc();
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 | 66 |     done = true;
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 | 67 |   }
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| [b54ac8] | 68 |   return *result;
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| [7c4e29] | 69 | }
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 | 70 | 
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 | 71 | template<typename T>
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 | 72 | bool Calculation<T>::hasResult(){
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 | 73 |   return done;
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 | 74 | }
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 | 75 | 
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 | 76 | template<typename T>
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 | 77 | T Calculation<T>::getResult(){
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 | 78 |   assert(done && "No result calculated");
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 | 79 |   return *result;
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 | 80 | }
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 | 81 | 
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 | 82 | template<typename T>
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 | 83 | void Calculation<T>::reset(){
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 | 84 |   done = false;
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| [b54ac8] | 85 |   delete result;
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| [7c4e29] | 86 |   result = 0;
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 | 87 | }
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 | 88 | 
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 | 89 | #endif /* CALCULATION_IMPL_HPP_ */
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