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
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
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1 | /*
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2 | * Reaction.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_HPP_
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9 | #define REACTION_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/Action.hpp"
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18 |
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19 | namespace MoleCuilder {
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20 |
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21 | /**
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22 | * A Reaction is an Action with a return value that is set during the call and may be
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23 | * inspected afterwards.
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24 | *
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25 | * This class can be used in the same way as any other Action, 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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28 | template<typename T>
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29 | class Reaction : public Action
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30 | {
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31 | public:
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32 | Reaction(const ActionTrait &_trait, bool _doRegister=true);
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33 | virtual ~Reaction();
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34 |
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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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40 | virtual bool canUndo();
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41 |
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42 | virtual bool shouldUndo();
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43 |
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44 | /**
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45 | * Does the actual calculation and returns the result.
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46 | * When the calculation has been done before it is not redone, but the previous cached result is returned.
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47 | * Call reset to delete the cached value.
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48 | */
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49 | virtual T operator()();
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50 |
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51 | /**
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52 | * Check if a cached result is available.
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53 | */
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54 | virtual bool hasResult();
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55 |
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56 | /**
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57 | * Get the cached result.
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58 | * Fails if there is no cached result.
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59 | */
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60 | virtual T getResult();
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61 |
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62 | /**
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63 | * Delete a previously calculated result from the cache.
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64 | */
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65 | virtual void reset();
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66 |
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67 | protected:
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68 | virtual Dialog *fillDialog(Dialog *dialog)=0;
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69 |
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70 | protected:
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71 | //!> result of the calculation
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72 | T* result;
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73 |
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74 | /**
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75 | * Pure virtual method for implementation of the actual calculation procedure.
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76 | */
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77 | virtual T* doCalc()=0;
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78 | private:
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79 | virtual Action::state_ptr performCall();
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80 | virtual Action::state_ptr performUndo(Action::state_ptr);
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81 | virtual Action::state_ptr performRedo(Action::state_ptr);
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82 |
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83 | //!> states whether result is done or not (i.e. \a result contains valid result
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84 | bool done;
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85 | };
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86 |
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87 | }
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88 |
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89 | #endif /* REACTION_HPP_ */
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