Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_oldresults
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Last change
on this file since 5e17bf was a82f61, checked in by Frederik Heber <heber@…>, 9 years ago |
Added Action::setOptionValue() which allows setting the option via a string.
- this is preparatory for allowing the creation of MakroActions inside the
code. We need to set the options without going through dialogs in some
way or another and without being completely inside the Actions as is the
case for the COMMAND variants and the python function calls.
|
-
Property mode
set to
100644
|
File size:
2.1 KB
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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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[af5384] | 44 | virtual Action* clone(enum QueryOptions flag = Interactive) const=0;
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| 45 |
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[46b181] | 46 | virtual void outputAsCLI(std::ostream &ost) const;
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[477012] | 47 | virtual void outputAsPython(std::ostream &ost, const std::string &prefix) const;
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[46b181] | 48 |
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[a82f61] | 49 | virtual void setOptionValue(const std::string &_token, const std::string &_value);
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| 50 |
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[dbb474] | 51 | /**
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| 52 | * Does the actual calculation and returns the result.
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| 53 | * When the calculation has been done before it is not redone, but the previous cached result is returned.
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| 54 | * Call reset to delete the cached value.
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| 55 | */
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[b54ac8] | 56 | virtual T operator()();
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[dbb474] | 57 |
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| 58 | /**
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| 59 | * Check if a cached result is available.
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| 60 | */
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[af5384] | 61 | virtual bool hasResult() const;
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[dbb474] | 62 |
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| 63 | /**
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| 64 | * Get the cached result.
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| 65 | * Fails if there is no cached result.
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| 66 | */
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[af5384] | 67 | virtual T getResult() const;
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[dbb474] | 68 |
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| 69 | /**
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| 70 | * Delete a previously calculated result from the cache.
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| 71 | */
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[7c4e29] | 72 | virtual void reset();
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| 73 |
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| 74 | protected:
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| 75 | T* result;
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[dbb474] | 76 |
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| 77 | /**
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| 78 | * Pure virtual method for implementation of the actual calculation procedure.
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| 79 | */
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[7c4e29] | 80 | virtual T* doCalc()=0;
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| 81 | private:
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[b5b01e] | 82 | virtual ActionState::ptr performCall();
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| 83 | virtual ActionState::ptr performUndo(ActionState::ptr);
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| 84 | virtual ActionState::ptr performRedo(ActionState::ptr);
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[67e2b3] | 85 |
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[7c4e29] | 86 | bool done;
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| 87 | };
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| 88 |
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[ce7fdc] | 89 | }
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| 90 |
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[7c4e29] | 91 | #endif /* CALCULATION_HPP_ */
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