Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 7672284 was af5384, checked in by Frederik Heber <heber@…>, 11 years ago |
|
Actions can now clone() and split off prepare() from call().
- ActionQueue now separates call phase into clone(), prepare(), and call().
- ActionQueue's dstor releases Actions in deque.
- CurrentAction is an index as push_back always invalidates iterator.
- ActionQueue_t is now a simple vector of ptrs.
- call() is now non-interactive, (maybe) interactive part is placed in
prepare() where dialogs are used to fill parameters.
- only fully prepared Actions are placed in ActionQueue.
- ActionQueue obtains action instances from Registry, copies, prepares them,
and places them in the queue.
- Action::clone() gets QueryOptions as param. This lets us either clone without
params or really copy the instance.
- If action is called as COMMAND, params have been filled already.
- Reactions require a ActionQueue::getLastAction() to actually obtain result
of (cloned) Action.
- FIX: Calculation now has const has...() and getResult().
|
-
Property mode
set to
100644
|
|
File size:
795 bytes
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| 1 | /*
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| 2 | * AtomsCalculation.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 ATOMSCALCULATION_HPP_
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| 9 | #define ATOMSCALCULATION_HPP_
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| 10 |
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| 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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| 16 |
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| 17 | #include "Actions/Calculation.hpp"
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| 18 |
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| 19 | class Dialog;
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| 20 |
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| 21 | namespace MoleCuilder {
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| 22 |
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| 23 | template<typename T>
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| 24 | class AtomsCalculation : public Calculation<std::vector<T> >
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| 25 | {
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| 26 | public:
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| 27 | AtomsCalculation(boost::function<T(atom*)> op,const ActionTrait &_trait,AtomDescriptor descr);
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| 28 | virtual ~AtomsCalculation();
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| 29 |
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| 30 | Action* clone(enum Action::QueryOptions flag = Action::Interactive) const;
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| 31 |
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| 32 | protected:
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| 33 | virtual std::vector<T>* doCalc();
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| 34 | virtual Dialog *fillDialog(Dialog *dialog);
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| 35 |
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| 36 | private:
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| 37 | AtomDescriptor descr;
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| 38 | boost::function<T(atom*)> op;
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| 39 | };
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| 40 |
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| 41 | }
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| 42 |
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| 43 | #endif /* ATOMSCALCULATION_HPP_ */
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