Chemical Data Processing Library C++ API - Version 1.1.1
Descr/AtomContainerFunctions.hpp
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1 /*
2  * AtomContainerFunctions.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_ATOMCONTAINERFUNCTIONS_HPP
30 #define CDPL_DESCR_ATOMCONTAINERFUNCTIONS_HPP
31 
32 #include "CDPL/Descr/APIPrefix.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Chem
40  {
41 
42  class AtomContainer;
43  }
44 
45  namespace Descr
46  {
47 
49 
51  } // namespace Descr
52 } // namespace CDPL
53 
54 #endif // CDPL_DESCR_ATOMCONTAINERFUNCTIONS_HPP
CDPL::Descr::calcGeometricalRadius
CDPL_DESCR_API double calcGeometricalRadius(const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func)
CDPL::Descr::calcGeometricalDiameter
CDPL_DESCR_API double calcGeometricalDiameter(const Chem::AtomContainer &cntnr, const Chem::Atom3DCoordinatesFunction &coords_func)
Atom3DCoordinatesFunction.hpp
Type definition of a generic wrapper class for storing user-defined Chem::Atom 3D-coordinates functio...
CDPL::Chem::AtomContainer
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL::Chem::Atom3DCoordinatesFunction
std::function< const Math::Vector3D &(const Chem::Atom &)> Atom3DCoordinatesFunction
A generic wrapper class used to store a user-defined Chem::Atom 3D-coordinates function.
Definition: Atom3DCoordinatesFunction.hpp:43
CDPL
The namespace of the Chemical Data Processing Library.
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.