Chemical Data Processing Library C++ API - Version 1.1.1
MoleculeAutoCorr2DDescriptorCalculator.hpp
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1 /*
2  * MoleculeAutoCorr2DDescriptorCalculator.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_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
30 #define CDPL_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
31 
32 #include <functional>
33 
34 #include "CDPL/Descr/APIPrefix.hpp"
36 #include "CDPL/Math/Vector.hpp"
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
45  class Atom;
46  class MolecularGraph;
47  } // namespace Chem
48 
49  namespace Descr
50  {
51 
56  {
57 
58  public:
59  typedef std::function<double(const Chem::Atom&, const Chem::Atom&, unsigned int, unsigned int)> AtomPairWeightFunction;
60 
61  enum Mode
62  {
63 
65  FULL_SPLIT
66  };
67 
72 
74 
80  void setMaxDistance(std::size_t max_dist);
81 
86  std::size_t getMaxDistance() const;
87 
93 
94  void setMode(Mode mode);
95 
96  Mode getMode() const;
97 
98  void calculate(const Chem::MolecularGraph& molgraph, Math::DVector& descr);
99 
100  private:
101  AutoCorrelation2DVectorCalculator autoCorrCalculator;
102  AtomPairWeightFunction weightFunc;
103  Mode mode;
104  };
105  } // namespace Descr
106 } // namespace CDPL
107 
108 #endif // CDPL_DESCR_MOLECULEAUTOCORR2DDESCRIPTORCALCULATOR_HPP
CDPL::Math::Vector< double >
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setMaxDistance
void setMaxDistance(std::size_t max_dist)
Allows to specify that maximum bond path length to consider.
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setAtomPairWeightFunction
void setAtomPairWeightFunction(const AtomPairWeightFunction &func)
Allows to specify a custom atom pair weight function.
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::Mode
Mode
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:62
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::MoleculeAutoCorr2DDescriptorCalculator
MoleculeAutoCorr2DDescriptorCalculator()
Constructs the MoleculeAutoCorr2DDescriptorCalculator instance.
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::calculate
void calculate(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::setMode
void setMode(Mode mode)
double
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::SEMI_SPLIT
@ SEMI_SPLIT
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:64
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::MoleculeAutoCorr2DDescriptorCalculator
MoleculeAutoCorr2DDescriptorCalculator(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
AutoCorrelation2DVectorCalculator.hpp
Definition of the class CDPL::Descr::AutoCorrelation2DVectorCalculator.
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::getMaxDistance
std::size_t getMaxDistance() const
Returns the maximum considered bond path length.
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::getMode
Mode getMode() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator
MoleculeAutoCorr2DDescriptorCalculator.
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:56
CDPL::Descr::MoleculeAutoCorr2DDescriptorCalculator::AtomPairWeightFunction
std::function< double(const Chem::Atom &, const Chem::Atom &, unsigned int, unsigned int)> AtomPairWeightFunction
Definition: MoleculeAutoCorr2DDescriptorCalculator.hpp:59
CDPL::Descr::AutoCorrelation2DVectorCalculator
AutoCorrelation2DVectorCalculator.
Definition: AutoCorrelation2DVectorCalculator.hpp:58
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.
Vector.hpp
Definition of vector data types.