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 3839e5 was fa0b18, checked in by Tillmann Crueger <crueger@…>, 14 years ago |
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Added Observed and Selectiv iterators over internal Structures of the World.
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-
Property mode
set to
100644
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File size:
1.1 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 |
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| 48 | #endif /* ATOMSCALCULATION_IMPL_HPP_ */
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