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
Candidate_v1.7.0
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 539f32 was ce7fdc, checked in by Frederik Heber <heber@…>, 14 years ago |
|
HUGE: All Action-related codes resides now in namespace MoleCuilder.
- removed all namespace std in Actions..., replaced by MoleCuilder.
|
-
Property mode
set to
100644
|
|
File size:
1.7 KB
|
| 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 ActionTraits &_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.