Chemical Data Processing Library C++ API - Version 1.1.1
FeatureGenerator.hpp
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1 /*
2  * FeatureGenerator.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_FEATUREGENERATOR_HPP
30 #define CDPL_PHARM_FEATUREGENERATOR_HPP
31 
32 #include <memory>
33 
34 #include "CDPL/Pharm/APIPrefix.hpp"
36 #include "CDPL/Math/Vector.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
45  class MolecularGraph;
46  };
47 
48  namespace Pharm
49  {
50 
51  class Pharmacophore;
52 
57  {
58 
59  public:
60  typedef std::shared_ptr<FeatureGenerator> SharedPointer;
61 
66 
70  virtual ~FeatureGenerator() {}
71 
77 
83 
89  virtual void generate(const Chem::MolecularGraph& molgraph, Pharmacophore& pharm) = 0;
90 
91  virtual SharedPointer clone() const = 0;
92 
93  protected:
99 
101 
102  private:
104  };
105  } // namespace Pharm
106 } // namespace CDPL
107 
108 #endif // CDPL_PHARM_FEATUREGENERATOR_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::FeatureGenerator::clone
virtual SharedPointer clone() const =0
CDPL::Pharm::FeatureGenerator::SharedPointer
std::shared_ptr< FeatureGenerator > SharedPointer
Definition: FeatureGenerator.hpp:60
CDPL::Pharm::FeatureGenerator::generate
virtual void generate(const Chem::MolecularGraph &molgraph, Pharmacophore &pharm)=0
Perceives pharmacophore features and adds them to the pharmacophore pharm.
CDPL::Pharm::FeatureGenerator::FeatureGenerator
FeatureGenerator()
Constructs the FeatureGenerator instance.
CDPL::Pharm::FeatureGenerator::operator=
FeatureGenerator & operator=(const FeatureGenerator &gen)
CDPL::Pharm::FeatureGenerator::getAtom3DCoordinatesFunction
const Chem::Atom3DCoordinatesFunction & getAtom3DCoordinatesFunction() const
Returns the function that was registered for the retrieval of atom 3D-coordinates.
CDPL::Pharm::FeatureGenerator
FeatureGenerator.
Definition: FeatureGenerator.hpp:57
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::Pharm::FeatureGenerator::setAtom3DCoordinatesFunction
virtual void setAtom3DCoordinatesFunction(const Chem::Atom3DCoordinatesFunction &func)
Specifies a function for the retrieval of atom 3D-coordinates.
CDPL::Pharm::FeatureGenerator::FeatureGenerator
FeatureGenerator(const FeatureGenerator &gen)
Constructs a copy of the FeatureGenerator instance gen.
CDPL::Pharm::Pharmacophore
Pharmacophore.
Definition: Pharmacophore.hpp:48
CDPL::Pharm::FeatureGenerator::~FeatureGenerator
virtual ~FeatureGenerator()
Definition: FeatureGenerator.hpp:70
CDPL::Chem::Atom3DCoordinatesFunction
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
CDPL
The namespace of the Chemical Data Processing Library.
Vector.hpp
Definition of vector data types.