source: src/Actions/Calculation.hpp@ 126867

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
Last change on this file since 126867 was 126867, checked in by Frederik Heber <heber@…>, 12 years ago

Actions no longer register themselves, ActionQueue::addAction() introduced.

  • eventually, Actions should be constrained to the ActionQueue alone. They may be created externally but their control has to be delivered to the ActionQueue.
  • Hence, we reversed the registering process: Actions do not register themselves with the ActionRegistry but as almost all are created in ActionRegistry::fillRegistry() they are registered there as well.
  • Actions cstor and dstor are now protected, ActionRegistry is friend.
  • Action needs to befriend Registry<T> and ActionSequenceTest to grant access to dstor.
  • Property mode set to 100644
File size: 1.8 KB
Line 
1/*
2 * Calculation.hpp
3 *
4 * Created on: Feb 19, 2010
5 * Author: crueger
6 */
7
8#ifndef CALCULATION_HPP_
9#define CALCULATION_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "Actions/Process.hpp"
17
18namespace MoleCuilder {
19
20class ActionRegistry;
21
22/**
23 * A calculation is a Process that has some kind of result.
24 *
25 * This class can be used in the same way as any other Action or Process, but has some special methods
26 * for inspecting the result of the calculation.
27 */
28template<typename T>
29class Calculation : public Process
30{
31public:
32 Calculation(int _maxSteps, const ActionTrait &_trait);
33 virtual ~Calculation();
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 /**
45 * Does the actual calculation and returns the result.
46 * When the calculation has been done before it is not redone, but the previous cached result is returned.
47 * Call reset to delete the cached value.
48 */
49 virtual T operator()();
50
51 /**
52 * Check if a cached result is available.
53 */
54 virtual bool hasResult();
55
56 /**
57 * Get the cached result.
58 * Fails if there is no cached result.
59 */
60 virtual T getResult();
61
62 /**
63 * Delete a previously calculated result from the cache.
64 */
65 virtual void reset();
66
67protected:
68 T* result;
69
70 /**
71 * Pure virtual method for implementation of the actual calculation procedure.
72 */
73 virtual T* doCalc()=0;
74private:
75 virtual ActionState::ptr performCall();
76 virtual ActionState::ptr performUndo(ActionState::ptr);
77 virtual ActionState::ptr performRedo(ActionState::ptr);
78
79 bool done;
80};
81
82}
83
84#endif /* CALCULATION_HPP_ */
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