Fix_FitPartialCharges
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Last change
on this file since eaf08f 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:
974 bytes
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| [818eda] | 1 | /*
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| 2 | * MoleculeSelectionDescriptor_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 MOLECULESELECTIONDESCRIPTOR_IMPL_HPP_
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| 9 | #define MOLECULESELECTIONDESCRIPTOR_IMPL_HPP_
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| 10 |
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| [56f73b] | 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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| [818eda] | 17 | #include "Descriptors/MoleculeDescriptor_impl.hpp"
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| 18 |
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| 19 | class MoleculeSelectionDescriptor_impl : public MoleculeDescriptor_impl{
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| 20 | public:
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| 21 | MoleculeSelectionDescriptor_impl();
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| 22 | virtual ~MoleculeSelectionDescriptor_impl();
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| [97445f] | 23 | bool predicate(const std::pair<moleculeId_t,const molecule*> molecule) const;
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| [818eda] | 24 | protected:
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| 25 | // need to overide more than the standard methods to make this fast
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| [97445f] | 26 | virtual molecule *find();
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| 27 | virtual const molecule *find() const;
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| [818eda] | 28 | virtual std::vector<molecule*> findAll();
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| [97445f] | 29 | virtual std::vector<const molecule*> findAll() const;
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| [818eda] | 30 |
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| 31 | World::MoleculeSet& getSelectedMolecules();
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| [97445f] | 32 | const World::MoleculeSet& getSelectedMolecules() const;
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| [818eda] | 33 | };
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| 34 |
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| 35 | #endif /* MOLECULESELECTIONDESCRIPTOR_IMPL_HPP_ */
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