Chemical Data Processing Library C++ API - Version 1.1.1
Atom3DCoordinatesFunctor.hpp
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1 /*
2  * Atom3DCoordinatesFunctor.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_CHEM_ATOM3DCOORDINATESFUNCTOR_HPP
30 #define CDPL_CHEM_ATOM3DCOORDINATESFUNCTOR_HPP
31 
32 #include "CDPL/Chem/APIPrefix.hpp"
33 #include "CDPL/Math/Vector.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Chem
40  {
41 
42  class Atom;
43 
48  {
49 
50  public:
57  const Math::Vector3D& operator()(const Atom& atom) const;
58  };
59  } // namespace Chem
60 } // namespace CDPL
61 
62 #endif // CDPL_CHEM_ATOM3DCOORDINATESFUNCTOR_HPP
CDPL::Chem::Atom3DCoordinatesFunctor::operator()
const Math::Vector3D & operator()(const Atom &atom) const
Returns the 3D-coordinates of the argument atom.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
CDPL_CHEM_API
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Math::Vector3D
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL::Chem::Atom
Atom.
Definition: Atom.hpp:52
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::Atom3DCoordinatesFunctor
Atom3DCoordinatesFunctor.
Definition: Atom3DCoordinatesFunctor.hpp:48
Vector.hpp
Definition of vector data types.