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 adb51ab was             477012, checked in by Frederik Heber <heber@…>, 12 years ago | 
        
          | 
Added Action::outputAsPython() and ActionQueue::outputAsPython().
 these work in exactly the same way as outputAsCLI().
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.8 KB | 
      
      
| Line |  | 
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| 1 | /* | 
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| 2 | * Reaction_impl.hpp | 
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| 3 | * | 
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| 4 | *  Created on: Oct 13, 2011 | 
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| 5 | *      Author: heber | 
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| 6 | */ | 
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| 7 |  | 
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| 8 | #ifndef REACTION_IMPL_HPP_ | 
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| 9 | #define REACTION_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 | #include "CodePatterns/Assert.hpp" | 
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| 17 |  | 
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| 18 | #include "Actions/Action.hpp" | 
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| 19 |  | 
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| 20 | #include <cassert> | 
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| 21 |  | 
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| 22 | using namespace MoleCuilder; | 
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| 23 |  | 
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| 24 | template<typename T> | 
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| 25 | Reaction<T>::Reaction(const ActionTrait &_trait) : | 
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| 26 | Action(_trait), | 
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| 27 | result(0), | 
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| 28 | done(false) | 
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| 29 | {} | 
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| 30 |  | 
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| 31 | template<typename T> | 
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| 32 | Reaction<T>::~Reaction() | 
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| 33 | { | 
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| 34 | delete result; | 
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| 35 | } | 
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| 36 |  | 
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| 37 | template<typename T> | 
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| 38 | ActionState::ptr Reaction<T>::performCall(){ | 
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| 39 | reset(); | 
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| 40 | (*this)(); | 
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| 41 | return Action::success; | 
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| 42 | } | 
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| 43 |  | 
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| 44 | template<typename T> | 
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| 45 | ActionState::ptr Reaction<T>::performUndo(ActionState::ptr){ | 
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| 46 | ASSERT(0,"Cannot undo a calculation"); | 
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| 47 | return Action::success; | 
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| 48 | } | 
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| 49 | template<typename T> | 
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| 50 | ActionState::ptr Reaction<T>::performRedo(ActionState::ptr){ | 
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| 51 | ASSERT(0,"Cannot redo a calculation"); | 
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| 52 | return Action::success; | 
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| 53 | } | 
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| 54 |  | 
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| 55 | template<typename T> | 
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| 56 | bool Reaction<T>::canUndo() | 
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| 57 | { | 
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| 58 | return false; | 
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| 59 | } | 
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| 60 |  | 
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| 61 | template<typename T> | 
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| 62 | bool Reaction<T>::shouldUndo() | 
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| 63 | { | 
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| 64 | return false; | 
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| 65 | } | 
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| 66 |  | 
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| 67 | template<typename T> | 
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| 68 | void Reaction<T>::outputAsCLI(std::ostream &ost) const | 
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| 69 | {} | 
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| 70 |  | 
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| 71 | template<typename T> | 
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| 72 | void Reaction<T>::outputAsPython(std::ostream &ost, const std::string &prefix) const | 
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| 73 | {} | 
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| 74 |  | 
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| 75 | // methods for calculation infrastructure | 
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| 76 |  | 
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| 77 | template<typename T> | 
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| 78 | T Reaction<T>::operator()(){ | 
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| 79 | if(!done){ | 
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| 80 | result = doCalc(); | 
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| 81 | done = true; | 
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| 82 | } | 
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| 83 | return *result; | 
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| 84 | } | 
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| 85 |  | 
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| 86 | template<typename T> | 
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| 87 | bool Reaction<T>::hasResult() const { | 
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| 88 | return done; | 
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| 89 | } | 
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| 90 |  | 
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| 91 | template<typename T> | 
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| 92 | T Reaction<T>::getResult() const { | 
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| 93 | ASSERT(done, "Reaction<T>::getResult() - No result calculated yet."); | 
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| 94 | return *result; | 
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| 95 | } | 
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| 96 |  | 
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| 97 | template<typename T> | 
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| 98 | void Reaction<T>::reset(){ | 
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| 99 | done = false; | 
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| 100 | delete result; | 
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| 101 | result = NULL; | 
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| 102 | } | 
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| 103 |  | 
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| 104 | #endif /* REACTION_IMPL_HPP_ */ | 
|---|
       
      
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