source: src/Actions/Calculation.hpp@ 56f73b

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 56f73b was 56f73b, checked in by Frederik Heber <heber@…>, 14 years ago

Added config.h also to all header files, code check test ascertain this in the future.

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