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 a2a2f7 was 477012, checked in by Frederik Heber <heber@…>, 11 years ago |
Added Action::outputAsPython() and ActionQueue::outputAsPython().
- these work in exactly the same way as outputAsCLI().
|
-
Property mode
set to
100644
|
File size:
1.9 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 | #include "Actions/Process.hpp"
|
---|
17 |
|
---|
18 | namespace MoleCuilder {
|
---|
19 |
|
---|
20 | class ActionRegistry;
|
---|
21 |
|
---|
22 | /**
|
---|
23 | * A calculation is a Process that has some kind of result.
|
---|
24 | *
|
---|
25 | * This class can be used in the same way as any other Action or Process, but has some special methods
|
---|
26 | * for inspecting the result of the calculation.
|
---|
27 | */
|
---|
28 | template<typename T>
|
---|
29 | class Calculation : public Process
|
---|
30 | {
|
---|
31 | public:
|
---|
32 | Calculation(int _maxSteps, const ActionTrait &_trait);
|
---|
33 | virtual ~Calculation();
|
---|
34 |
|
---|
35 | /**
|
---|
36 | * Reimplemented call method for Action Base class.
|
---|
37 | * Resets the result and then redoes the calculation. Can be used to retrigger calculations
|
---|
38 | * from menu Items or other places.
|
---|
39 | */
|
---|
40 | virtual bool canUndo();
|
---|
41 |
|
---|
42 | virtual bool shouldUndo();
|
---|
43 |
|
---|
44 | virtual void outputAsCLI(std::ostream &ost) const;
|
---|
45 | virtual void outputAsPython(std::ostream &ost, const std::string &prefix) const;
|
---|
46 |
|
---|
47 | /**
|
---|
48 | * Does the actual calculation and returns the result.
|
---|
49 | * When the calculation has been done before it is not redone, but the previous cached result is returned.
|
---|
50 | * Call reset to delete the cached value.
|
---|
51 | */
|
---|
52 | virtual T operator()();
|
---|
53 |
|
---|
54 | /**
|
---|
55 | * Check if a cached result is available.
|
---|
56 | */
|
---|
57 | virtual bool hasResult();
|
---|
58 |
|
---|
59 | /**
|
---|
60 | * Get the cached result.
|
---|
61 | * Fails if there is no cached result.
|
---|
62 | */
|
---|
63 | virtual T getResult();
|
---|
64 |
|
---|
65 | /**
|
---|
66 | * Delete a previously calculated result from the cache.
|
---|
67 | */
|
---|
68 | virtual void reset();
|
---|
69 |
|
---|
70 | protected:
|
---|
71 | T* result;
|
---|
72 |
|
---|
73 | /**
|
---|
74 | * Pure virtual method for implementation of the actual calculation procedure.
|
---|
75 | */
|
---|
76 | virtual T* doCalc()=0;
|
---|
77 | private:
|
---|
78 | virtual ActionState::ptr performCall();
|
---|
79 | virtual ActionState::ptr performUndo(ActionState::ptr);
|
---|
80 | virtual ActionState::ptr performRedo(ActionState::ptr);
|
---|
81 |
|
---|
82 | bool done;
|
---|
83 | };
|
---|
84 |
|
---|
85 | }
|
---|
86 |
|
---|
87 | #endif /* CALCULATION_HPP_ */
|
---|
Note:
See
TracBrowser
for help on using the repository browser.