Chemical Data Processing Library C++ API - Version 1.1.1
ConformerData.hpp
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1 /*
2  * ConformerData.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_CONFORMERDATA_HPP
30 #define CDPL_CONFGEN_CONFORMERDATA_HPP
31 
32 #include <algorithm>
33 
36 
37 
38 namespace CDPL
39 {
40 
41  namespace ConfGen
42  {
43 
45  {
46 
47  public:
48  typedef std::shared_ptr<ConformerData> SharedPointer;
49 
51  energy(0.0) {}
52 
53  ConformerData(const Math::Vector3DArray& coords, double energy = 0.0):
54  Math::Vector3DArray(coords), energy(energy) {}
55 
56  void setEnergy(double energy)
57  {
58  this->energy = energy;
59  }
60 
61  double getEnergy() const
62  {
63  return energy;
64  }
65 
66  void swap(ConformerData& data)
67  {
68  Math::Vector3DArray::swap(data);
69  std::swap(energy, data.energy);
70  }
71 
72  private:
73  const char* getClassName() const
74  {
75  return "ConformerData";
76  }
77 
78  double energy;
79  };
80  } // namespace ConfGen
81 } // namespace CDPL
82 
83 #endif // CDPL_CONFGEN_CONFORMERDATA_HPP
CDPL::ConfGen::ConformerData::ConformerData
ConformerData()
Definition: ConformerData.hpp:50
VectorArray.hpp
Definition of the class CDPL::Math::VectorArray.
CDPL::ConfGen::ConformerData
Definition: ConformerData.hpp:45
CDPL::ConfGen::ConformerData::getEnergy
double getEnergy() const
Definition: ConformerData.hpp:61
CDPL::ConfGen::ConformerData::SharedPointer
std::shared_ptr< ConformerData > SharedPointer
Definition: ConformerData.hpp:48
VectorArray< Vector3D >
CDPL::ConfGen::ConformerData::swap
void swap(ConformerData &data)
Definition: ConformerData.hpp:66
CDPL::ConfGen::ConformerData::ConformerData
ConformerData(const Math::Vector3DArray &coords, double energy=0.0)
Definition: ConformerData.hpp:53
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL::Math::Vector3DArray
VectorArray< Vector3D > Vector3DArray
An array of Math::Vector3D objects.
Definition: VectorArray.hpp:84
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::ConformerData::setEnergy
void setEnergy(double energy)
Definition: ConformerData.hpp:56