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AtomOfMoleculeSelectionDescriptor_impl.hpp@ 97dff0

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Last change on this file since 97dff0 was ea7a50, checked in by Frederik Heber <heber@…>, 13 years ago

Rewrote some of the descriptors such that they access World's AtomSet and MoleculeSet directly.

this is the way they are intended. They are friends of the World and may use the sets directly without causing update()s although they return non- const references. This is because here we need not be careful as no atoms are destroyed or added.
In most cases we had implemented both predicate() and new find() and findAll() that were not necessary (default find..() would do the job better).
This concerned: AtomOfMoleculeSelectionDescriptor, MoleculeNameDescriptor, MoleculeOfAtomSelectionDescriptor, MoleculeOrderDescriptor, and MoleculePtrDescriptor.
We left the specific implementation for AtomIdDescriptor and MoleculeIdDescriptor as they directly access World's Atom- and MoleculeSet and may thus find ids significantly faster.
NOTE: so far some tests are broken and this needs to be fixed yet.

File size: 814 bytes

Line
1	/*
2	* AtomOfMoleculeSelectionDescriptor_impl.hpp
3	*
4	* Created on: Dec 11, 2010
5	* Author: heber
6	*/
7
8	#ifndef ATOMOFMOLECULESELECTIONDESCRIPTOR_IMPL_HPP_
9	#define ATOMOFMOLECULESELECTIONDESCRIPTOR_IMPL_HPP_
10
11	// include config.h
12	#ifdef HAVE_CONFIG_H
13	#include <config.h>
14	#endif
15
16
17	#include "Descriptors/AtomDescriptor_impl.hpp"
18
19	class AtomOfMoleculeSelectionDescriptor_impl : public AtomDescriptor_impl{
20	public:
21	AtomOfMoleculeSelectionDescriptor_impl();
22	virtual ~AtomOfMoleculeSelectionDescriptor_impl();
23	bool predicate(std::pair<atomId_t,atom*> atom);
24	protected:
25	// need to overide more than the standard methods to make this fast
26	virtual atom* find();
27	virtual std::vector<atom*> findAll();
28
29	World::MoleculeSet& getSelectedMolecules();
30	};
31
32	#endif /* ATOMOFMOLECULESELECTIONDESCRIPTOR_IMPL_HPP_ */

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