Chemical Data Processing Library C++ API - Version 1.1.1
BCUTDescriptorCalculator.hpp
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1 /*
2  * BCUTDescriptorCalculator.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_BCUTDESCRIPTORCALCULATOR_HPP
30 #define CDPL_DESCR_BCUTDESCRIPTORCALCULATOR_HPP
31 
32 #include "CDPL/Descr/APIPrefix.hpp"
34 #include "CDPL/Math/Vector.hpp"
35 #include "CDPL/Math/Matrix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Descr
42  {
43 
49  {
50 
51  public:
61 
66 
77 
85 
98  void calculate(const Chem::MolecularGraph& molgraph, Math::DVector& descr);
99 
100  private:
102 
104 
105  BurdenMatrixGenerator burdenMatrixGenerator;
106  Math::DVector bcutDescriptor;
107  Math::DMatrix tmpBurdenMatrix;
108  Math::DMatrix eigenVectors;
109  };
110  } // namespace Descr
111 } // namespace CDPL
112 
113 #endif // CDPL_DESCR_BCUTDESCRIPTORCALCULATOR_HPP
CDPL::Math::Vector< double >
CDPL::Descr::BCUTDescriptorCalculator::BCUTDescriptorCalculator
BCUTDescriptorCalculator()
Constructs the BCUTDescriptorCalculator instance.
Definition: BCUTDescriptorCalculator.hpp:65
CDPL::Descr::BurdenMatrixGenerator
BurdenMatrixGenerator.
Definition: BurdenMatrixGenerator.hpp:56
CDPL::Descr::BCUTDescriptorCalculator::BCUTDescriptorCalculator
BCUTDescriptorCalculator(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
Constructs the BCUTDescriptorCalculator instance and calculates the BCUT descriptor of the molecular ...
CDPL::Descr::BCUTDescriptorCalculator::calculate
void calculate(const Chem::MolecularGraph &molgraph, Math::DVector &descr)
Calculates the BCUT descriptor of the molecular graph molgraph.
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
BurdenMatrixGenerator.hpp
Definition of the class CDPL::Descr::BurdenMatrixGenerator.
CDPL::Descr::BCUTDescriptorCalculator::AtomWeightFunction
BurdenMatrixGenerator::AtomWeightFunction AtomWeightFunction
Type of the generic functor class used to store user-defined atom weight functions for the initializa...
Definition: BCUTDescriptorCalculator.hpp:60
CDPL::Descr::BCUTDescriptorCalculator
BCUTDescriptorCalculator.
Definition: BCUTDescriptorCalculator.hpp:49
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.
Vector.hpp
Definition of vector data types.
CDPL::Descr::BCUTDescriptorCalculator::setAtomWeightFunction
void setAtomWeightFunction(const AtomWeightFunction &func)
Allows to specify a custom atom weight function for the initialization of the underlying Burden matri...