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
Line | |
---|
1 | /*
|
---|
2 | * Calculation_impl.hpp
|
---|
3 | *
|
---|
4 | * Created on: Feb 19, 2010
|
---|
5 | * Author: crueger
|
---|
6 | */
|
---|
7 |
|
---|
8 | #ifndef CALCULATION_IMPL_HPP_
|
---|
9 | #define CALCULATION_IMPL_HPP_
|
---|
10 |
|
---|
11 | // include config.h
|
---|
12 | #ifdef HAVE_CONFIG_H
|
---|
13 | #include <config.h>
|
---|
14 | #endif
|
---|
15 |
|
---|
16 |
|
---|
17 | #include "Actions/Calculation.hpp"
|
---|
18 |
|
---|
19 | #include <cassert>
|
---|
20 |
|
---|
21 | using namespace MoleCuilder;
|
---|
22 |
|
---|
23 | template<typename T>
|
---|
24 | Calculation<T>::Calculation(int _maxSteps, const ActionTrait &_trait, bool _doRegister) :
|
---|
25 | Process(_maxSteps,_trait,_doRegister),
|
---|
26 | result(0),
|
---|
27 | done(false)
|
---|
28 | {}
|
---|
29 |
|
---|
30 | template<typename T>
|
---|
31 | Calculation<T>::~Calculation()
|
---|
32 | {
|
---|
33 | delete result;
|
---|
34 | }
|
---|
35 |
|
---|
36 | // methods inherited from Action
|
---|
37 |
|
---|
38 | template<typename T>
|
---|
39 | void Calculation<T>::getParametersfromValueStorage()
|
---|
40 | {}
|
---|
41 |
|
---|
42 | template<typename T>
|
---|
43 | Action::state_ptr Calculation<T>::performCall(){
|
---|
44 | reset();
|
---|
45 | (*this)();
|
---|
46 | return Action::success;
|
---|
47 | }
|
---|
48 |
|
---|
49 | template<typename T>
|
---|
50 | Action::state_ptr Calculation<T>::performUndo(Action::state_ptr){
|
---|
51 | ASSERT(0,"Cannot undo a calculation");
|
---|
52 | return Action::success;
|
---|
53 | }
|
---|
54 | template<typename T>
|
---|
55 | Action::state_ptr Calculation<T>::performRedo(Action::state_ptr){
|
---|
56 | ASSERT(0,"Cannot redo a calculation");
|
---|
57 | return Action::success;
|
---|
58 | }
|
---|
59 |
|
---|
60 | template<typename T>
|
---|
61 | bool Calculation<T>::canUndo()
|
---|
62 | {
|
---|
63 | return false;
|
---|
64 | }
|
---|
65 |
|
---|
66 | template<typename T>
|
---|
67 | bool Calculation<T>::shouldUndo()
|
---|
68 | {
|
---|
69 | return false;
|
---|
70 | }
|
---|
71 |
|
---|
72 | // methods for calculation infrastructure
|
---|
73 |
|
---|
74 | template<typename T>
|
---|
75 | T Calculation<T>::operator()(){
|
---|
76 | if(!done){
|
---|
77 | result = doCalc();
|
---|
78 | done = true;
|
---|
79 | }
|
---|
80 | return *result;
|
---|
81 | }
|
---|
82 |
|
---|
83 | template<typename T>
|
---|
84 | bool Calculation<T>::hasResult(){
|
---|
85 | return done;
|
---|
86 | }
|
---|
87 |
|
---|
88 | template<typename T>
|
---|
89 | T Calculation<T>::getResult(){
|
---|
90 | assert(done && "No result calculated");
|
---|
91 | return *result;
|
---|
92 | }
|
---|
93 |
|
---|
94 | template<typename T>
|
---|
95 | void Calculation<T>::reset(){
|
---|
96 | done = false;
|
---|
97 | delete result;
|
---|
98 | result = 0;
|
---|
99 | }
|
---|
100 |
|
---|
101 | #endif /* CALCULATION_IMPL_HPP_ */
|
---|
Note:
See
TracBrowser
for help on using the repository browser.