Chemical Data Processing Library C++ API - Version 1.1.1
BurdenMatrixGenerator.hpp
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1 /*
2  * BurdenMatrixGenerator.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_DESCR_BURDENMATRIXGENERATOR_HPP
30 #define CDPL_DESCR_BURDENMATRIXGENERATOR_HPP
31 
32 #include <functional>
33 
34 #include "CDPL/Descr/APIPrefix.hpp"
35 #include "CDPL/Math/Matrix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Chem
42  {
43 
44  class MolecularGraph;
45  class Atom;
46  } // namespace Chem
47 
48  namespace Descr
49  {
50 
56  {
57 
58  public:
66  typedef std::function<double(const Chem::Atom&)> AtomWeightFunction;
67 
72 
80 
88 
94  void generate(const Chem::MolecularGraph& molgraph, Math::DMatrix& mtx);
95 
96  private:
98 
100 
101  AtomWeightFunction atomWeightFunc;
102  };
103  } // namespace Descr
104 } // namespace CDPL
105 
106 #endif // CDPL_DESCR_BURDENMATRIXGENERATOR_HPP
CDPL::Descr::BurdenMatrixGenerator::setAtomWeightFunction
void setAtomWeightFunction(const AtomWeightFunction &func)
Allows to specify a custom atom weight function for the diagonal elements of the Burden matrix.
CDPL::Descr::BurdenMatrixGenerator
BurdenMatrixGenerator.
Definition: BurdenMatrixGenerator.hpp:56
CDPL::Descr::BurdenMatrixGenerator::BurdenMatrixGenerator
BurdenMatrixGenerator(const Chem::MolecularGraph &molgraph, Math::DMatrix &mtx)
Constructs the BCUTDescriptorGenerator instance and generates the Burden matrix of the molecular grap...
CDPL::Descr::BurdenMatrixGenerator::generate
void generate(const Chem::MolecularGraph &molgraph, Math::DMatrix &mtx)
Generates the Burden matrix of the molecular graph molgraph.
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
double
CDPL::Descr::BurdenMatrixGenerator::BurdenMatrixGenerator
BurdenMatrixGenerator()
Constructs the BurdenMatrixGenerator instance.
CDPL::Math::Matrix< double >
CDPL
The namespace of the Chemical Data Processing Library.
Matrix.hpp
Definition of matrix data types.
CDPL::Descr::BurdenMatrixGenerator::AtomWeightFunction
std::function< double(const Chem::Atom &)> AtomWeightFunction
Type of the generic functor class used to store user-defined atom weight functions.
Definition: BurdenMatrixGenerator.hpp:66
APIPrefix.hpp
Definition of the preprocessor macro CDPL_DESCR_API.
CDPL_DESCR_API
#define CDPL_DESCR_API
Tells the compiler/linker which classes, functions and variables are part of the library API.