Chemical Data Processing Library C++ API - Version 1.4.0
FeatureSet.hpp
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1 /*
2  * FeatureSet.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_PHARM_FEATURESET_HPP
30 #define CDPL_PHARM_FEATURESET_HPP
31 
32 #include <vector>
33 #include <unordered_map>
34 #include <memory>
35 
36 #include <boost/iterator/indirect_iterator.hpp>
37 
38 #include "CDPL/Pharm/APIPrefix.hpp"
40 
41 
42 namespace CDPL
43 {
44 
45  namespace Pharm
46  {
47 
58  {
59 
60  typedef std::vector<Feature*> FeatureList;
61 
62  public:
66  typedef std::shared_ptr<FeatureSet> SharedPointer;
67 
71  typedef boost::indirect_iterator<FeatureList::const_iterator, const Feature> ConstFeatureIterator;
72 
76  typedef boost::indirect_iterator<FeatureList::iterator, Feature> FeatureIterator;
77 
82 
87  FeatureSet(const FeatureSet& ftr_set);
88 
93  explicit FeatureSet(const FeatureContainer& cntnr);
94 
101 
102  std::size_t getNumFeatures() const;
103 
104  bool containsFeature(const Feature& feature) const;
105 
106  std::size_t getFeatureIndex(const Feature& feature) const;
107 
113 
119 
125 
131 
132  const Feature& getFeature(std::size_t idx) const;
133 
134  Feature& getFeature(std::size_t idx);
135 
141  bool addFeature(const Feature& feature);
142 
148  void removeFeature(std::size_t idx);
149 
157 
163  bool removeFeature(const Feature& feature);
164 
168  void clear();
169 
171 
178  FeatureSet& operator=(const FeatureSet& ftr_set);
179 
187 
195 
203 
204  private:
205  typedef std::unordered_map<const Feature*, std::size_t> FeatureIndexMap;
206 
207  FeatureList features;
208  FeatureIndexMap featureIndices;
209  };
210  } // namespace Pharm
211 } // namespace CDPL
212 
213 #endif // CDPL_PHARM_FEATURESET_HPP
Definition of class CDPL::Pharm::FeatureContainer.
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Common interface for data structures that support a random access to stored Pharm::Feature instances.
Definition: FeatureContainer.hpp:57
Concrete implementation of the Pharm::FeatureContainer interface that stores references to selectable...
Definition: FeatureSet.hpp:58
FeatureSet & operator=(const FeatureSet &ftr_set)
Replaces the current set of features and properties by the features and properties of the feature set...
std::size_t getNumFeatures() const
Returns the number of features.
FeatureSet & operator-=(const FeatureContainer &cntnr)
Removes the pharmacophore features referenced by the feature container cntnr from this FeatureSet ins...
const Feature & getFeature(std::size_t idx) const
Returns a const reference to the feature at index idx.
std::size_t getFeatureIndex(const Feature &feature) const
Returns the index of the specified feature.
void orderFeatures(const FeatureCompareFunction &func)
Orders the features according to criteria implemented by the provided feature comparison function.
bool containsFeature(const Feature &feature) const
Tells whether the specified feature is part of the feature set.
FeatureSet()
Constructs an empty FeatureSet instance.
FeatureSet & operator+=(const FeatureContainer &cntnr)
Extends the current set of features by the features in the feature container cntnr.
FeatureSet(const FeatureSet &ftr_set)
Constructs a copy of the FeatureSet instance ftr_set.
FeatureSet & operator=(const FeatureContainer &cntnr)
Replaces the current set of features and properties by the features and properties of the feature con...
bool addFeature(const Feature &feature)
Extends the feature set by the specified feature.
~FeatureSet()
Destructor.
ConstFeatureIterator getFeaturesEnd() const
Returns a constant iterator pointing to the end of the stored const Pharm::Feature objects.
boost::indirect_iterator< FeatureList::const_iterator, const Feature > ConstFeatureIterator
A constant random access iterator used to iterate over the stored const Pharm::Feature objects.
Definition: FeatureSet.hpp:71
std::shared_ptr< FeatureSet > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureSet instances.
Definition: FeatureSet.hpp:66
boost::indirect_iterator< FeatureList::iterator, Feature > FeatureIterator
A mutable random access iterator used to iterate over the stored const Pharm::Feature objects.
Definition: FeatureSet.hpp:76
void clear()
Removes all features and properties.
bool removeFeature(const Feature &feature)
Removes the specified feature.
ConstFeatureIterator getFeaturesBegin() const
Returns a constant iterator pointing to the beginning of the stored const Pharm::Feature objects.
void removeFeature(std::size_t idx)
Removes the feature at the specified index.
FeatureIterator getFeaturesBegin()
Returns a mutable iterator pointing to the beginning of the stored const Pharm::Feature objects.
FeatureSet(const FeatureContainer &cntnr)
Constructs a FeatureSet instance storing the features and properties of the feature container cntnr.
FeatureIterator getFeaturesEnd()
Returns a mutable iterator pointing to the end of the stored const Pharm::Feature objects.
FeatureIterator removeFeature(const FeatureIterator &it)
Removes the feature specified by the iterator it.
Feature & getFeature(std::size_t idx)
Returns a non-const reference to the feature at index idx.
Abstract base class representing a single pharmacophore feature.
Definition: Feature.hpp:48
STL compatible random access iterator for container elements accessible by index.
Definition: IndexedElementIterator.hpp:125
std::function< bool(const Feature &, const Feature &)> FeatureCompareFunction
Generic wrapper class used to store a user-defined feature compare function.
Definition: FeatureCompareFunction.hpp:41
The namespace of the Chemical Data Processing Library.