Chemical Data Processing Library C++ API - Version 1.1.1
AtomRDFCodeCalculator.hpp
Go to the documentation of this file.
1 /*
2  * AtomRDFCodeCalculator.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_ATOMRDFCODECALCULATOR_HPP
30 #define CDPL_DESCR_ATOMRDFCODECALCULATOR_HPP
31 
32 #include "CDPL/Descr/APIPrefix.hpp"
34 #include "CDPL/Math/Vector.hpp"
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class Atom;
44  class AtomContainer;
45  } // namespace Chem
46 
47  namespace Descr
48  {
49 
55  {
56 
57  public:
62 
64 
65  void calculate(const Chem::AtomContainer& cntnr, Math::DVector& rdf_code);
66  };
67  } // namespace Descr
68 } // namespace CDPL
69 
70 #endif // CDPL_DESCR_ATOMRDFCODECALCULATOR_HPP
CDPL::Math::Vector< double >
CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator
AtomRDFCodeCalculator(const Chem::AtomContainer &cntnr, Math::DVector &rdf_code)
RDFCodeCalculator.hpp
Definition of the class CDPL::Descr::RDFCodeCalculator.
CDPL::Descr::AtomRDFCodeCalculator::AtomRDFCodeCalculator
AtomRDFCodeCalculator()
Constructs the AtomRDFCodeCalculator instance.
CDPL::Chem::AtomContainer
A common interface for data-structures that support a random access to stored Chem::Atom instances.
Definition: AtomContainer.hpp:55
CDPL::Descr::RDFCodeCalculator
RDFCodeCalculator.
Definition: RDFCodeCalculator.hpp:53
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Descr::AtomRDFCodeCalculator::calculate
void calculate(const Chem::AtomContainer &cntnr, Math::DVector &rdf_code)
CDPL::Descr::AtomRDFCodeCalculator
AtomRDFCodeCalculator.
Definition: AtomRDFCodeCalculator.hpp:55
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.
Vector.hpp
Definition of vector data types.