Chemical Data Processing Library C++ API - Version 1.1.1
GaussianShapeGenerator.hpp
Go to the documentation of this file.
1 /*
2  * GaussianShapeGenerator.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_SHAPE_GAUSSIANSHAPEGENERATOR_HPP
30 #define CDPL_SHAPE_GAUSSIANSHAPEGENERATOR_HPP
31 
32 #include <vector>
33 #include <memory>
34 
35 #include "CDPL/Shape/APIPrefix.hpp"
39 
40 
41 namespace CDPL
42 {
43 
44  namespace Chem
45  {
46 
47  class Atom;
48  }
49 
50  namespace Shape
51  {
52 
54  {
55 
56  public:
57  typedef std::shared_ptr<GaussianShapeGenerator> SharedPointer;
58 
60 
61  void generateMoleculeShape(bool generate);
62 
63  bool generateMoleculeShape() const;
64 
65  void generatePharmacophoreShape(bool generate);
66 
68 
69  void multiConformerMode(bool multi_conf);
70 
71  bool multiConformerMode() const;
72 
73  void includeHydrogens(bool include);
74 
75  bool includeHydrogens() const;
76 
77  void setAtomRadius(double radius);
78 
79  double getAtomRadius() const;
80 
81  void setAtomHardness(double hardness);
82 
83  double getAtomHardness();
84 
85  void setFeatureRadius(double radius);
86 
87  double getFeatureRadius() const;
88 
89  void setFeatureHardness(double hardness);
90 
92 
94 
96 
98 
100 
102 
103  const GaussianShapeSet& getShapes() const;
104 
105  private:
106  typedef std::vector<const Chem::Atom*> AtomList;
107 
108  template <typename CoordsFunc>
109  void createShape(const Chem::MolecularGraph& molgraph, const CoordsFunc& coords_func,
110  GaussianShape& shape);
111 
112  template <typename CoordsFunc>
113  void createShape(const CoordsFunc& coords_func, GaussianShape& shape) const;
114 
117  bool genMolShape;
118  bool genPharmShape;
119  bool incHydrogens;
120  bool multiConf;
121  double atomRadius;
122  double atomHardness;
123  double ftrRadius;
124  double ftrHardness;
125  GaussianShapeSet shapes;
127  AtomList shapeAtoms;
128  };
129  } // namespace Shape
130 } // namespace CDPL
131 
132 #endif // CDPL_SHAPE_GAUSSIANSHAPEGENERATOR_HPP
CDPL::Shape::GaussianShapeSet
Definition: GaussianShapeSet.hpp:46
CDPL::Shape::GaussianShapeGenerator::setAtomRadius
void setAtomRadius(double radius)
BasicPharmacophore.hpp
Definition of the class CDPL::Pharm::BasicPharmacophore.
CDPL::Shape::GaussianShapeGenerator::getAtomHardness
double getAtomHardness()
CDPL::Shape::GaussianShapeGenerator::GaussianShapeGenerator
GaussianShapeGenerator()
GaussianShapeSet.hpp
Definition of the class CDPL::Shape::GaussianShapeSet.
CDPL::Shape::GaussianShapeGenerator::includeHydrogens
bool includeHydrogens() const
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Shape::GaussianShapeGenerator::setFeatureRadius
void setFeatureRadius(double radius)
CDPL::Shape::GaussianShapeGenerator::SharedPointer
std::shared_ptr< GaussianShapeGenerator > SharedPointer
Definition: GaussianShapeGenerator.hpp:57
CDPL::Shape::GaussianShapeGenerator::getPharmacophoreGenerator
Pharm::PharmacophoreGenerator & getPharmacophoreGenerator() const
CDPL::Shape::GaussianShapeGenerator::multiConformerMode
void multiConformerMode(bool multi_conf)
CDPL::Shape::GaussianShapeGenerator::getDefaultPharmacophoreGenerator
Pharm::DefaultPharmacophoreGenerator & getDefaultPharmacophoreGenerator()
CDPL::Shape::GaussianShape
A data type for the descripton of arbitrary shapes composed of spheres approximated by gaussian funct...
Definition: GaussianShape.hpp:51
CDPL::Shape::GaussianShapeGenerator::generate
const GaussianShapeSet & generate(const Chem::MolecularGraph &molgraph)
CDPL::Shape::GaussianShapeGenerator::generateMoleculeShape
bool generateMoleculeShape() const
CDPL::Shape::GaussianShapeGenerator::getShapes
const GaussianShapeSet & getShapes() const
CDPL::Shape::GaussianShapeGenerator::setAtomHardness
void setAtomHardness(double hardness)
CDPL::Shape::GaussianShapeGenerator::includeHydrogens
void includeHydrogens(bool include)
CDPL::Pharm::BasicPharmacophore
BasicPharmacophore.
Definition: BasicPharmacophore.hpp:52
CDPL_SHAPE_API
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_SHAPE_API.
CDPL::Pharm::PharmacophoreGenerator
PharmacophoreGenerator.
Definition: PharmacophoreGenerator.hpp:49
CDPL::Shape::GaussianShapeGenerator::setPharmacophoreGenerator
void setPharmacophoreGenerator(Pharm::PharmacophoreGenerator &gen)
DefaultPharmacophoreGenerator.hpp
Definition of the class CDPL::Pharm::DefaultPharmacophoreGenerator.
CDPL::Shape::GaussianShapeGenerator::getFeatureRadius
double getFeatureRadius() const
CDPL::Shape::GaussianShapeGenerator::generateMoleculeShape
void generateMoleculeShape(bool generate)
CDPL::Shape::GaussianShapeGenerator::setFeatureHardness
void setFeatureHardness(double hardness)
CDPL::Pharm::DefaultPharmacophoreGenerator
DefaultPharmacophoreGenerator.
Definition: DefaultPharmacophoreGenerator.hpp:48
CDPL::Shape::GaussianShapeGenerator::generatePharmacophoreShape
void generatePharmacophoreShape(bool generate)
CDPL::Shape::GaussianShapeGenerator::multiConformerMode
bool multiConformerMode() const
CDPL::Shape::GaussianShapeGenerator::generatePharmacophoreShape
bool generatePharmacophoreShape() const
CDPL::Shape::GaussianShapeGenerator::getDefaultPharmacophoreGenerator
const Pharm::DefaultPharmacophoreGenerator & getDefaultPharmacophoreGenerator() const
CDPL::Shape::GaussianShapeGenerator
Definition: GaussianShapeGenerator.hpp:54
CDPL::Shape::GaussianShapeGenerator::getFeatureHardness
double getFeatureHardness()
CDPL::Shape::GaussianShapeGenerator::getAtomRadius
double getAtomRadius() const