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 6e8ef5 was c09f94, checked in by Frederik Heber <heber@…>, 11 years ago |
|
Transformed FragmentationAutomationAction into a Process.
- Removed MaxSteps parameter in Process' cstor (MaxSteps is not a const member
anyway).
- Action preprocessor magic knows new token BASECLASS by which derivation may
be switche from Action to Process (defaults to Action).
- FragmentationAutomationAction::performCall() uses start(), stop(), and
setMaxSteps().
|
-
Property mode
set to
100644
|
|
File size:
1.8 KB
|
| Line | |
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| 1 | /*
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| 2 | * Calculation_impl.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_IMPL_HPP_
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| 9 | #define CALCULATION_IMPL_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 | #include <cassert>
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| 20 | #include <iostream>
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| 21 |
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| 22 | using namespace MoleCuilder;
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| 23 |
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| 24 | template<typename T>
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| 25 | Calculation<T>::Calculation(int _maxSteps, const ActionTrait &_trait) :
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| 26 | Process(_trait),
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| 27 | result(0),
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| 28 | done(false)
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| 29 | {
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| 30 | setMaxSteps(_maxSteps);
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| 31 | }
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| 32 |
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| 33 | template<typename T>
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| 34 | Calculation<T>::~Calculation()
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| 35 | {
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| 36 | delete result;
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| 37 | }
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| 38 |
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| 39 | // methods inherited from Action
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| 40 |
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| 41 | template<typename T>
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| 42 | ActionState::ptr Calculation<T>::performCall(){
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| 43 | reset();
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| 44 | (*this)();
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| 45 | return Action::success;
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| 46 | }
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| 47 |
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| 48 | template<typename T>
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| 49 | ActionState::ptr Calculation<T>::performUndo(ActionState::ptr){
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| 50 | ASSERT(0,"Cannot undo a calculation");
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| 51 | return Action::success;
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| 52 | }
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| 53 | template<typename T>
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| 54 | ActionState::ptr Calculation<T>::performRedo(ActionState::ptr){
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| 55 | ASSERT(0,"Cannot redo a calculation");
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| 56 | return Action::success;
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| 57 | }
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| 58 |
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| 59 | template<typename T>
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| 60 | bool Calculation<T>::canUndo()
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| 61 | {
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| 62 | return false;
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| 63 | }
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| 64 |
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| 65 | template<typename T>
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| 66 | bool Calculation<T>::shouldUndo()
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| 67 | {
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| 68 | return false;
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| 69 | }
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| 70 |
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| 71 | template<typename T>
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| 72 | void Calculation<T>::outputAsCLI(std::ostream &ost) const
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| 73 | {
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| 74 | }
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| 75 |
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| 76 | template<typename T>
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| 77 | void Calculation<T>::outputAsPython(std::ostream &ost, const std::string &prefix) const
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| 78 | {}
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| 79 |
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| 80 | // methods for calculation infrastructure
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| 81 |
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| 82 | template<typename T>
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| 83 | T Calculation<T>::operator()(){
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| 84 | if(!done){
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| 85 | result = doCalc();
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| 86 | done = true;
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| 87 | }
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| 88 | return *result;
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| 89 | }
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| 90 |
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| 91 | template<typename T>
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| 92 | bool Calculation<T>::hasResult() const {
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| 93 | return done;
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| 94 | }
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| 95 |
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| 96 | template<typename T>
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| 97 | T Calculation<T>::getResult() const {
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| 98 | assert(done && "No result calculated");
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| 99 | return *result;
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| 100 | }
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| 101 |
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| 102 | template<typename T>
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| 103 | void Calculation<T>::reset(){
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| 104 | done = false;
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| 105 | delete result;
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| 106 | result = 0;
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| 107 | }
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| 108 |
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| 109 | #endif /* CALCULATION_IMPL_HPP_ */
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