Chemical Data Processing Library C++ API - Version 1.1.1
TorsionRuleMatch.hpp
Go to the documentation of this file.
1 /*
2  * TorsionRuleMatch.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_CONFGEN_TORSIONRULEMATCH_HPP
30 #define CDPL_CONFGEN_TORSIONRULEMATCH_HPP
31 
32 #include <vector>
33 #include <cstddef>
34 
37 
38 
39 namespace CDPL
40 {
41 
42  namespace Chem
43  {
44 
45  class Atom;
46  class Bond;
47  } // namespace Chem
48 
49  namespace ConfGen
50  {
51 
52  class TorsionRule;
53 
55  {
56 
57  public:
58  TorsionRuleMatch(const TorsionRule& rule, const Chem::Bond& bond,
59  const Chem::Atom* atom1, const Chem::Atom* atom2,
60  const Chem::Atom* atom3, const Chem::Atom* atom4);
61 
62  const Chem::Atom* const* getAtoms() const;
63 
64  const TorsionRule& getRule() const;
65 
66  const Chem::Bond& getBond() const;
67 
68  private:
69  const TorsionRule* rule;
70  const Chem::Bond* bond;
71  const Chem::Atom* atoms[4];
72  };
73  } // namespace ConfGen
74 } // namespace CDPL
75 
76 #endif // CDPL_CONFGEN_TORSIONRULEMATCH_HPP
CDPL::ConfGen::TorsionRuleMatch::getAtoms
const Chem::Atom *const * getAtoms() const
CDPL::Chem::Bond
Bond.
Definition: Bond.hpp:50
CDPL::ConfGen::TorsionRule
Definition: TorsionRule.hpp:47
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL::ConfGen::TorsionRuleMatch::getRule
const TorsionRule & getRule() const
CDPL::ConfGen::TorsionRuleMatch
Definition: TorsionRuleMatch.hpp:55
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
MolecularGraph.hpp
Definition of the class CDPL::Chem::MolecularGraph.
CDPL::ConfGen::TorsionRuleMatch::getBond
const Chem::Bond & getBond() const
CDPL_CONFGEN_API
#define CDPL_CONFGEN_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.
CDPL::ConfGen::TorsionRuleMatch::TorsionRuleMatch
TorsionRuleMatch(const TorsionRule &rule, const Chem::Bond &bond, const Chem::Atom *atom1, const Chem::Atom *atom2, const Chem::Atom *atom3, const Chem::Atom *atom4)