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 3a33e3 was             af5384, checked in by Frederik Heber <heber@…>, 12 years ago           | 
        
        
          | 
             
Actions can now clone() and split off prepare() from call(). 
 
- ActionQueue now separates call phase into clone(), prepare(), and call().
 - ActionQueue's dstor releases Actions in deque.
 - CurrentAction is an index as push_back always invalidates iterator.
 - ActionQueue_t is now a simple vector of ptrs.
 - call() is now non-interactive, (maybe) interactive part is placed in
prepare() where dialogs are used to fill parameters.
 - only fully prepared Actions are placed in ActionQueue.
 - ActionQueue obtains action instances from Registry, copies, prepares them,
and places them in the queue.
 - Action::clone() gets QueryOptions as param. This lets us either clone without
params or really copy the instance.
 - If action is called as COMMAND, params have been filled already.
 - Reactions require a ActionQueue::getLastAction() to actually obtain result
of (cloned) Action.
 - FIX: Calculation now has const has...() and getResult().
  
           | 
        
        
          
            
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Property                 mode
 set to                 
100644
               
             
           | 
        
        
          | 
            File size:
            2.0 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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| [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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| [7c4e29] | 16 | #include "Actions/Process.hpp"
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 | 17 | 
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| [ce7fdc] | 18 | namespace MoleCuilder {
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 | 19 | 
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| [0c8056] | 20 | class ActionRegistry;
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 | 21 | 
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| [dbb474] | 22 | /**
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 | 23 |  * A calculation is a Process that has some kind of result.
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 | 24 |  *
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 | 25 |  * This class can be used in the same way as any other Action or Process, but has some special methods
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 | 26 |  * for inspecting the result of the calculation.
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 | 27 |  */
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| [7c4e29] | 28 | template<typename T>
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| [b54ac8] | 29 | class Calculation : public Process
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| [7c4e29] | 30 | {
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 | 31 | public:
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| [126867] | 32 |   Calculation(int _maxSteps, const ActionTrait &_trait);
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| [7c4e29] | 33 |   virtual ~Calculation();
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 | 34 | 
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| [dbb474] | 35 |   /**
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 | 36 |    * Reimplemented call method for Action Base class.
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 | 37 |    * Resets the result and then redoes the calculation. Can be used to retrigger calculations
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 | 38 |    * from menu Items or other places.
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 | 39 |    */
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| [7c4e29] | 40 |   virtual bool canUndo();
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 | 41 | 
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| [67e2b3] | 42 |   virtual bool shouldUndo();
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 | 43 | 
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| [af5384] | 44 |   virtual Action* clone(enum QueryOptions flag = Interactive) const=0;
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 | 45 | 
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| [46b181] | 46 |   virtual void outputAsCLI(std::ostream &ost) const;
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| [477012] | 47 |   virtual void outputAsPython(std::ostream &ost, const std::string &prefix) const;
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| [46b181] | 48 | 
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| [dbb474] | 49 |   /**
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 | 50 |    * Does the actual calculation and returns the result.
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 | 51 |    * When the calculation has been done before it is not redone, but the previous cached result is returned.
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 | 52 |    * Call reset to delete the cached value.
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 | 53 |    */
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| [b54ac8] | 54 |   virtual T operator()();
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| [dbb474] | 55 | 
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 | 56 |   /**
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 | 57 |    * Check if a cached result is available.
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 | 58 |    */
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| [af5384] | 59 |   virtual bool hasResult() const;
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| [dbb474] | 60 | 
 | 
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 | 61 |   /**
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 | 62 |    * Get the cached result.
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 | 63 |    * Fails if there is no cached result.
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 | 64 |    */
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| [af5384] | 65 |   virtual T getResult() const;
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| [dbb474] | 66 | 
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 | 67 |   /**
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 | 68 |    * Delete a previously calculated result from the cache.
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 | 69 |    */
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| [7c4e29] | 70 |   virtual void reset();
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 | 71 | 
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 | 72 | protected:
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 | 73 |   T* result;
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| [dbb474] | 74 | 
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 | 75 |   /**
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 | 76 |    * Pure virtual method for implementation of the actual calculation procedure.
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 | 77 |    */
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| [7c4e29] | 78 |   virtual T* doCalc()=0;
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 | 79 | private:
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| [b5b01e] | 80 |   virtual ActionState::ptr performCall();
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 | 81 |   virtual ActionState::ptr performUndo(ActionState::ptr);
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 | 82 |   virtual ActionState::ptr performRedo(ActionState::ptr);
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| [67e2b3] | 83 | 
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| [7c4e29] | 84 |   bool done;
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 | 85 | };
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 | 86 | 
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| [ce7fdc] | 87 | }
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 | 88 | 
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| [7c4e29] | 89 | #endif /* CALCULATION_HPP_ */
 | 
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