source: src/Actions/Calculation.hpp@ 6253ed

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 6253ed was 5ca6b5, checked in by Michael Ankele <ankele@…>, 12 years ago

drop deprecated references to ValueStorage

  • 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
17#include "Actions/Process.hpp"
18
19namespace MoleCuilder {
20
21/**
22 * A calculation is a Process that has some kind of result.
23 *
24 * This class can be used in the same way as any other Action or Process, but has some special methods
25 * for inspecting the result of the calculation.
26 */
27template<typename T>
28class Calculation : public Process
29{
30public:
31 Calculation(int _maxSteps, const ActionTrait &_trait, bool _doRegister=true);
32 virtual ~Calculation();
33
34 /**
35 * Reimplemented call method for Action Base class.
36 * Resets the result and then redoes the calculation. Can be used to retrigger calculations
37 * from menu Items or other places.
38 */
39 virtual bool canUndo();
40
41 virtual bool shouldUndo();
42
43 /**
44 * Does the actual calculation and returns the result.
45 * When the calculation has been done before it is not redone, but the previous cached result is returned.
46 * Call reset to delete the cached value.
47 */
48 virtual T operator()();
49
50 /**
51 * Check if a cached result is available.
52 */
53 virtual bool hasResult();
54
55 /**
56 * Get the cached result.
57 * Fails if there is no cached result.
58 */
59 virtual T getResult();
60
61 /**
62 * Delete a previously calculated result from the cache.
63 */
64 virtual void reset();
65
66protected:
67 T* result;
68
69 /**
70 * Pure virtual method for implementation of the actual calculation procedure.
71 */
72 virtual T* doCalc()=0;
73private:
74 virtual Action::state_ptr performCall();
75 virtual Action::state_ptr performUndo(Action::state_ptr);
76 virtual Action::state_ptr performRedo(Action::state_ptr);
77
78 bool done;
79};
80
81}
82
83#endif /* CALCULATION_HPP_ */
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