source: src/Actions/Calculation_impl.hpp@ f0964c

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 f0964c was 477012, checked in by Frederik Heber <heber@…>, 12 years ago

Added Action::outputAsPython() and ActionQueue::outputAsPython().

  • these work in exactly the same way as outputAsCLI().
  • Property mode set to 100644
File size: 1.8 KB
RevLine 
[7c4e29]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
[56f73b]11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
[b54ac8]17#include "Actions/Calculation.hpp"
18
[7c4e29]19#include <cassert>
[46b181]20#include <iostream>
[7c4e29]21
[ce7fdc]22using namespace MoleCuilder;
23
[7c4e29]24template<typename T>
[126867]25Calculation<T>::Calculation(int _maxSteps, const ActionTrait &_trait) :
26 Process(_maxSteps,_trait),
[ead4e6]27 result(0),
28 done(false)
[7c4e29]29{}
30
31template<typename T>
32Calculation<T>::~Calculation()
[b54ac8]33{
34 delete result;
35}
[7c4e29]36
37// methods inherited from Action
38
39template<typename T>
[b5b01e]40ActionState::ptr Calculation<T>::performCall(){
[b54ac8]41 reset();
42 (*this)();
[67e2b3]43 return Action::success;
[7c4e29]44}
45
46template<typename T>
[b5b01e]47ActionState::ptr Calculation<T>::performUndo(ActionState::ptr){
[67e2b3]48 ASSERT(0,"Cannot undo a calculation");
49 return Action::success;
50}
51template<typename T>
[b5b01e]52ActionState::ptr Calculation<T>::performRedo(ActionState::ptr){
[67e2b3]53 ASSERT(0,"Cannot redo a calculation");
54 return Action::success;
55}
[7c4e29]56
57template<typename T>
58bool Calculation<T>::canUndo()
59{
60 return false;
61}
62
[67e2b3]63template<typename T>
64bool Calculation<T>::shouldUndo()
65{
66 return false;
67}
68
[46b181]69template<typename T>
70void Calculation<T>::outputAsCLI(std::ostream &ost) const
71{
72}
73
[477012]74template<typename T>
75void Calculation<T>::outputAsPython(std::ostream &ost, const std::string &prefix) const
76{}
77
[7c4e29]78// methods for calculation infrastructure
79
80template<typename T>
[b54ac8]81T Calculation<T>::operator()(){
[7c4e29]82 if(!done){
83 result = doCalc();
84 done = true;
85 }
[b54ac8]86 return *result;
[7c4e29]87}
88
89template<typename T>
90bool Calculation<T>::hasResult(){
91 return done;
92}
93
94template<typename T>
95T Calculation<T>::getResult(){
96 assert(done && "No result calculated");
97 return *result;
98}
99
100template<typename T>
101void Calculation<T>::reset(){
102 done = false;
[b54ac8]103 delete result;
[7c4e29]104 result = 0;
105}
106
107#endif /* CALCULATION_IMPL_HPP_ */
Note: See TracBrowser for help on using the repository browser.