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
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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 |
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21 | using namespace MoleCuilder;
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22 |
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23 | template<typename T>
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24 | Calculation<T>::Calculation(int _maxSteps, const ActionTrait &_trait, bool _doRegister) :
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25 | Process(_maxSteps,_trait,_doRegister),
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26 | result(0),
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27 | done(false)
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28 | {}
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29 |
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30 | template<typename T>
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31 | Calculation<T>::~Calculation()
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32 | {
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33 | delete result;
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34 | }
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35 |
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36 | // methods inherited from Action
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37 |
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38 | template<typename T>
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39 | Action::state_ptr Calculation<T>::performCall(){
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40 | reset();
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41 | (*this)();
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42 | return Action::success;
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43 | }
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44 |
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45 | template<typename T>
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46 | Action::state_ptr Calculation<T>::performUndo(Action::state_ptr){
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47 | ASSERT(0,"Cannot undo a calculation");
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48 | return Action::success;
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49 | }
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50 | template<typename T>
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51 | Action::state_ptr Calculation<T>::performRedo(Action::state_ptr){
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52 | ASSERT(0,"Cannot redo a calculation");
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53 | return Action::success;
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54 | }
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55 |
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56 | template<typename T>
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57 | bool Calculation<T>::canUndo()
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58 | {
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59 | return false;
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60 | }
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61 |
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62 | template<typename T>
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63 | bool Calculation<T>::shouldUndo()
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64 | {
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65 | return false;
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66 | }
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67 |
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68 | // methods for calculation infrastructure
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69 |
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70 | template<typename T>
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71 | T Calculation<T>::operator()(){
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72 | if(!done){
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73 | result = doCalc();
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74 | done = true;
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75 | }
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76 | return *result;
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77 | }
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78 |
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79 | template<typename T>
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80 | bool Calculation<T>::hasResult(){
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81 | return done;
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82 | }
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83 |
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84 | template<typename T>
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85 | T Calculation<T>::getResult(){
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86 | assert(done && "No result calculated");
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87 | return *result;
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88 | }
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89 |
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90 | template<typename T>
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91 | void Calculation<T>::reset(){
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92 | done = false;
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93 | delete result;
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94 | result = 0;
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95 | }
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96 |
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97 | #endif /* CALCULATION_IMPL_HPP_ */
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