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Last change
on this file since 019b96 was ea7a50, checked in by Frederik Heber <heber@…>, 14 years ago |
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Rewrote some of the descriptors such that they access World's AtomSet and MoleculeSet directly.
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Property mode
set to
100644
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File size:
836 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(std::pair<moleculeId_t,molecule*> molecule);
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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 std::vector<molecule*> findAll();
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| 28 |
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| 29 | World::AtomSet& getSelectedAtoms();
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| 30 | };
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| 31 |
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| 32 | #endif /* MOLECULEOFATOMSELECTIONDESCRIPTOR_IMPL_HPP_ */
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