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 76096d 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
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Rev | Line | |
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[7c4e29] | 1 | /*
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| 2 | * Calculation.hpp
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| 3 | *
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| 4 | * Created on: Feb 19, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef CALCULATION_HPP_
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| 9 | #define CALCULATION_HPP_
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| 10 |
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[56f73b] | 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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[7c4e29] | 16 | #include "Actions/Process.hpp"
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| 17 |
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[ce7fdc] | 18 | namespace MoleCuilder {
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| 19 |
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[0c8056] | 20 | class ActionRegistry;
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| 21 |
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[dbb474] | 22 | /**
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| 23 | * A calculation is a Process that has some kind of result.
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| 24 | *
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| 25 | * This class can be used in the same way as any other Action or Process, 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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[7c4e29] | 28 | template<typename T>
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[b54ac8] | 29 | class Calculation : public Process
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[7c4e29] | 30 | {
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| 31 | public:
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[126867] | 32 | Calculation(int _maxSteps, const ActionTrait &_trait);
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[7c4e29] | 33 | virtual ~Calculation();
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| 34 |
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[dbb474] | 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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[7c4e29] | 40 | virtual bool canUndo();
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| 41 |
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[67e2b3] | 42 | virtual bool shouldUndo();
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| 43 |
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[dbb474] | 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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[b54ac8] | 49 | virtual T operator()();
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[dbb474] | 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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[7c4e29] | 54 | virtual bool hasResult();
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[dbb474] | 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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[7c4e29] | 60 | virtual T getResult();
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[dbb474] | 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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[7c4e29] | 65 | virtual void reset();
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| 66 |
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| 67 | protected:
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| 68 | T* result;
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[dbb474] | 69 |
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| 70 | /**
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| 71 | * Pure virtual method for implementation of the actual calculation procedure.
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| 72 | */
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[7c4e29] | 73 | virtual T* doCalc()=0;
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| 74 | private:
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[b5b01e] | 75 | virtual ActionState::ptr performCall();
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| 76 | virtual ActionState::ptr performUndo(ActionState::ptr);
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| 77 | virtual ActionState::ptr performRedo(ActionState::ptr);
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[67e2b3] | 78 |
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[7c4e29] | 79 | bool done;
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| 80 | };
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| 81 |
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[ce7fdc] | 82 | }
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| 83 |
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[7c4e29] | 84 | #endif /* CALCULATION_HPP_ */
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