Chemical Data Processing Library C++ API - Version 1.1.1
AtomArray3DCoordinatesFunctor.hpp
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1 /*
2  * AtomArray3DCoordinatesFunctor.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_ATOMARRAY3DCOORDINATESFUNCTOR_HPP
30 #define CDPL_CHEM_ATOMARRAY3DCOORDINATESFUNCTOR_HPP
31 
32 #include <cstddef>
33 
34 #include "CDPL/Chem/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Chem
42  {
43 
44  class Atom;
45  class MolecularGraph;
46 
51  {
52 
53  public:
55  coordinates(&coords), molGraph(&molgraph) {}
56 
62  const Math::Vector3D& operator()(const Atom& atom) const;
63 
64  private:
65  const Math::Vector3DArray* coordinates;
66  const MolecularGraph* molGraph;
67  };
68  } // namespace Chem
69 } // namespace CDPL
70 
71 #endif // CDPL_CHEM_ATOMARRAY3DCOORDINATESFUNCTOR_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CHEM_API.
VectorArray.hpp
Definition of the class CDPL::Math::VectorArray.
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::Chem::AtomArray3DCoordinatesFunctor::operator()
const Math::Vector3D & operator()(const Atom &atom) const
Returns the 3D-coordinates of the argument atom.
VectorArray< Vector3D >
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Chem::AtomArray3DCoordinatesFunctor::AtomArray3DCoordinatesFunctor
AtomArray3DCoordinatesFunctor(const Math::Vector3DArray &coords, const MolecularGraph &molgraph)
Definition: AtomArray3DCoordinatesFunctor.hpp:54
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Chem::AtomArray3DCoordinatesFunctor
AtomArray3DCoordinatesFunctor.
Definition: AtomArray3DCoordinatesFunctor.hpp:51