Action_Thermostats
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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Last change
on this file since 6e5b8d was 97445f, checked in by Frederik Heber <heber@…>, 10 years ago |
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World::getMolecules..() now has const versions as well.
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Property mode
set to
100644
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File size:
1000 bytes
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| 1 | /*
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| 2 | * MoleculeOfAtomSelectionDescriptor_impl.hpp
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| 3 | *
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| 4 | * Created on: Jul 16, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef MOLECULEOFATOMSELECTIONDESCRIPTOR_IMPL_HPP_
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| 9 | #define MOLECULEOFATOMSELECTIONDESCRIPTOR_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 "Descriptors/MoleculeDescriptor_impl.hpp"
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| 18 |
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| 19 | class MoleculeOfAtomSelectionDescriptor_impl : public MoleculeDescriptor_impl{
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| 20 | public:
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| 21 | MoleculeOfAtomSelectionDescriptor_impl();
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| 22 | virtual ~MoleculeOfAtomSelectionDescriptor_impl();
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| 23 | bool predicate(const std::pair<moleculeId_t,const molecule*> molecule) const;
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| 24 | protected:
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| 25 | // need to overide more than the standard methods to make this fast
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| 26 | virtual molecule *find();
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| 27 | virtual const molecule *find() const;
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| 28 | virtual std::vector<molecule*> findAll();
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| 29 | virtual std::vector<const molecule*> findAll() const;
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| 30 |
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| 31 | World::AtomSet& getSelectedAtoms();
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| 32 | const World::AtomSet& getSelectedAtoms() const;
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| 33 | };
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| 34 |
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| 35 | #endif /* MOLECULEOFATOMSELECTIONDESCRIPTOR_IMPL_HPP_ */
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