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 23359f was 047878, checked in by Tillmann Crueger <crueger@…>, 14 years ago |
made all actions pass on the dialogs and add the corresponding queries
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Property mode
set to
100644
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File size:
1.2 KB
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1 | /*
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2 | * AtomsCalculation_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 ATOMSCALCULATION_IMPL_HPP_
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9 | #define ATOMSCALCULATION_IMPL_HPP_
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10 |
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11 | #include "Actions/AtomsCalculation.hpp"
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12 | #include "Actions/Calculation_impl.hpp"
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13 |
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14 | using namespace std;
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15 |
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16 | template<typename T>
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17 | AtomsCalculation<T>::AtomsCalculation(boost::function<T(atom*)> _op,std::string name,AtomDescriptor _descr) :
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18 | Calculation<std::vector<T> >(0,name,false),
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19 | descr(_descr),
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20 | op(_op)
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21 | {}
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22 |
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23 | template<typename T>
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24 | AtomsCalculation<T>::~AtomsCalculation(){
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25 | }
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26 |
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27 | template<typename T>
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28 | std::vector<T>* AtomsCalculation<T>::doCalc(){
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29 | World* world = World::getPointer();
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30 | int steps = world->numAtoms();
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31 | std::vector<T> *res = new std::vector<T>();
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32 | res->reserve(steps);
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33 | Process::setMaxSteps(steps);
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34 | Process::start();
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35 | for(World::internal_AtomIterator
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36 | iter=world->getAtomIter_internal(descr);
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37 | iter!=world->atomEnd_internal();
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38 | ++iter){
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39 |
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40 | Process::setCurrStep(iter.getCount());
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41 | res->push_back(op(*iter));
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42 | }
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43 | Process::stop();
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44 | return res;
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45 | }
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46 |
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47 | template<typename T>
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48 | Dialog *AtomsCalculation<T>::fillDialog(Dialog *dialog){
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49 | ASSERT(dialog,"No Dialog given when filling action dialog");
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50 | return dialog;
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51 | }
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52 |
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53 | #endif /* ATOMSCALCULATION_IMPL_HPP_ */
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