source: src/Actions/Reaction.hpp@ d76d65

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 d76d65 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: 2.1 KB
Line 
1/*
2 * Reaction.hpp
3 *
4 * Created on: Oct 13, 2011
5 * Author: heber
6 */
7
8#ifndef REACTION_HPP_
9#define REACTION_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include "Actions/Action.hpp"
18
19namespace MoleCuilder {
20
21/**
22 * A Reaction is an Action with a return value that is set during the call and may be
23 * inspected afterwards.
24 *
25 * This class can be used in the same way as any other Action, but has some special methods
26 * for inspecting the result of the calculation.
27 */
28template<typename T>
29class Reaction : public Action
30{
31public:
32 Reaction(const ActionTrait &_trait);
33 virtual ~Reaction();
34
35 /**
36 * Reimplemented call method for Action Base class.
37 * Resets the result and then redoes the calculation. Can be used to retrigger calculations
38 * from menu Items or other places.
39 */
40 virtual bool canUndo();
41
42 virtual bool shouldUndo();
43
44 virtual void outputAsCLI(std::ostream &ost) const;
45 virtual void outputAsPython(std::ostream &ost, const std::string &prefix) const;
46
47 /**
48 * Does the actual calculation and returns the result.
49 * When the calculation has been done before it is not redone, but the previous cached result is returned.
50 * Call reset to delete the cached value.
51 */
52 virtual T operator()();
53
54 /**
55 * Check if a cached result is available.
56 */
57 virtual bool hasResult() const;
58
59 /**
60 * Get the cached result.
61 * Fails if there is no cached result.
62 */
63 virtual T getResult() const;
64
65 /**
66 * Delete a previously calculated result from the cache.
67 */
68 virtual void reset();
69
70protected:
71 virtual Dialog *fillDialog(Dialog *dialog)=0;
72
73protected:
74 //!> result of the calculation
75 T* result;
76
77 /**
78 * Pure virtual method for implementation of the actual calculation procedure.
79 */
80 virtual T* doCalc()=0;
81private:
82 virtual ActionState::ptr performCall();
83 virtual ActionState::ptr performUndo(ActionState::ptr);
84 virtual ActionState::ptr performRedo(ActionState::ptr);
85
86 //!> states whether result is done or not (i.e. \a result contains valid result
87 bool done;
88};
89
90}
91
92#endif /* REACTION_HPP_ */
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