Chemical Data Processing Library C++ API - Version 1.4.0
HierarchyViewModel.hpp
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1 /*
2  * HierarchyViewModel.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_BIOMOL_HIERARCHYVIEWMODEL_HPP
30 #define CDPL_BIOMOL_HIERARCHYVIEWMODEL_HPP
31 
32 #include <cstddef>
33 #include <vector>
34 #include <string>
35 #include <unordered_map>
36 #include <memory>
37 
38 #include <boost/iterator/indirect_iterator.hpp>
39 
42 
43 
44 namespace CDPL
45 {
46 
47  namespace Biomol
48  {
49 
50  class HierarchyView;
51 
57  {
58 
59  friend class HierarchyView;
60 
61  typedef std::shared_ptr<HierarchyViewChain> ChainPtr;
62  typedef std::vector<ChainPtr> ChainList;
63 
64  public:
66  typedef boost::indirect_iterator<ChainList::const_iterator, const HierarchyViewChain> ConstChainIterator;
67 
72  std::size_t getNumChains() const;
73 
80  const HierarchyViewChain& getChain(std::size_t idx) const;
81 
87  bool hasChainWithID(const std::string& id) const;
88 
95  const HierarchyViewChain& getChainByID(const std::string& id) const;
96 
102 
108 
114 
120 
121  private:
123  initChains(true) {}
124 
125  void initChainList() const;
126 
127  typedef std::unordered_map<std::string, ChainPtr> IDToChainMap;
128 
129  mutable ChainList chains;
130  mutable IDToChainMap idToChainMap;
131  mutable bool initChains;
132  };
133  } // namespace Biomol
134 } // namespace CDPL
135 
136 #endif // CDPL_BIOMOL_HIERARCHYVIEWMODEL_HPP
Definition of the preprocessor macro CDPL_BIOMOL_API.
#define CDPL_BIOMOL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Definition of class CDPL::Biomol::HierarchyViewChain.
Data structure for the representation of biological macromolecule chains.
Definition: HierarchyViewChain.hpp:56
Data structure for the representation of individual biological macromolecule models.
Definition: HierarchyViewModel.hpp:57
const HierarchyViewChain & getChainByID(const std::string &id) const
Returns the chain identified by the given PDB chain ID.
ConstChainIterator getChainsEnd() const
Returns a constant iterator pointing one past the last chain.
std::size_t getNumChains() const
Returns the number of chains in this model.
ConstChainIterator end() const
Returns a constant iterator pointing one past the last chain (range-based for support).
ConstChainIterator begin() const
Returns a constant iterator pointing to the first chain (range-based for support).
boost::indirect_iterator< ChainList::const_iterator, const HierarchyViewChain > ConstChainIterator
A constant iterator over the contained chains.
Definition: HierarchyViewModel.hpp:66
bool hasChainWithID(const std::string &id) const
Tells whether this model contains a chain with the given PDB chain ID.
const HierarchyViewChain & getChain(std::size_t idx) const
Returns the chain at index idx.
ConstChainIterator getChainsBegin() const
Returns a constant iterator pointing to the first chain.
Abstract base class for nodes of the Biomol::HierarchyView tree (models, chains, residues).
Definition: HierarchyViewNode.hpp:48
Data structure providing a hierarchical view on biological macromolecules.
Definition: HierarchyView.hpp:55
The namespace of the Chemical Data Processing Library.