Chemical Data Processing Library C++ API - Version 1.1.1
AtomHydrophobicityCalculator.hpp
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1 /*
2  * AtomHydrophobicityCalculator.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_MOLPROP_ATOMHYDROPHOBICITYCALCULATOR_HPP
30 #define CDPL_MOLPROP_ATOMHYDROPHOBICITYCALCULATOR_HPP
31 
32 #include <string>
33 #include <vector>
34 
37 #include "CDPL/Util/Array.hpp"
38 
39 
40 namespace CDPL
41 {
42 
43  namespace MolProp
44  {
45 
51  {
52 
53  public:
58 
64 
71 
76 
82  void calculate(const Chem::MolecularGraph& molgraph, Util::DArray& hyd_table);
83 
90 
91  private:
92  typedef std::vector<std::string> StringList;
93 
94  void calcHydrophobicities(const Chem::MolecularGraph& molgraph, Util::DArray& atom_hyds);
95 
96  double calcAccessibleSurfaceFactor(const Chem::Atom& atom, const Chem::MolecularGraph& molgraph);
97 
98  Chem::SubstructureSearch substructSearch;
99  std::string atomDescr;
100  StringList atomEnvData;
101  };
102  } // namespace MolProp
103 } // namespace CDPL
104 
105 #endif // CDPL_MOLPROP_ATOMHYDROPHOBICITYCALCULATOR_HPP
CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator
AtomHydrophobicityCalculator(const AtomHydrophobicityCalculator &calculator)
Constructs a copy of the AtomHydrophobicityCalculator instance calculator.
CDPL::Chem::SubstructureSearch
SubstructureSearch.
Definition: SubstructureSearch.hpp:64
CDPL::MolProp::AtomHydrophobicityCalculator::~AtomHydrophobicityCalculator
~AtomHydrophobicityCalculator()
CDPL::MolProp::AtomHydrophobicityCalculator::calculate
void calculate(const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
Array.hpp
Definition of the class CDPL::Util::Array.
CDPL::MolProp::AtomHydrophobicityCalculator
AtomHydrophobicityCalculator.
Definition: AtomHydrophobicityCalculator.hpp:51
CDPL::MolProp::AtomHydrophobicityCalculator::operator=
AtomHydrophobicityCalculator & operator=(const AtomHydrophobicityCalculator &calculator)
Copies the AtomHydrophobicityCalculator instance calculator.
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_MOLPROP_API.
CDPL_MOLPROP_API
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator
AtomHydrophobicityCalculator(const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.
SubstructureSearch.hpp
Definition of the class CDPL::Chem::SubstructureSearch.
CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator
AtomHydrophobicityCalculator()
Constructs the AtomHydrophobicityCalculator instance.
CDPL::Util::DArray
Array< double > DArray
An array of double precision floating-point numbers.
Definition: Array.hpp:587