Chemical Data Processing Library C++ API - Version 1.1.1
BindingAffinityCalculator.hpp
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1 /*
2  * BindingAffinityCalculator.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_GRAIL_BINDINGAFFINITYCALCULATOR_HPP
30 #define CDPL_GRAIL_BINDINGAFFINITYCALCULATOR_HPP
31 
32 #include "CDPL/GRAIL/APIPrefix.hpp"
33 #include "CDPL/Math/Vector.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace GRAIL
40  {
41 
46  {
47 
48  public:
50  {
51 
52  PKD,
53  PKI,
54  PKD_PKI
55  };
56 
58 
59  double operator()(const Math::DVector& grail_descr, AffinityMeasure measure) const;
60  };
61  } // namespace GRAIL
62 } // namespace CDPL
63 
64 #endif // CDPL_GRAIL_BINDINGAFFINITYCALCULATOR_HPP
CDPL::Math::Vector< double >
CDPL::GRAIL::BindingAffinityCalculator
BindingAffinityCalculator.
Definition: BindingAffinityCalculator.hpp:46
CDPL::GRAIL::BindingAffinityCalculator::PKD
@ PKD
Definition: BindingAffinityCalculator.hpp:52
CDPL::GRAIL::BindingAffinityCalculator::AffinityMeasure
AffinityMeasure
Definition: BindingAffinityCalculator.hpp:50
APIPrefix.hpp
Definition of the preprocessor macro CDPL_GRAIL_API.
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::GRAIL::BindingAffinityCalculator::operator()
double operator()(const Math::DVector &grail_descr, AffinityMeasure measure) const
CDPL::GRAIL::BindingAffinityCalculator::BindingAffinityCalculator
BindingAffinityCalculator()
Definition: BindingAffinityCalculator.hpp:57
CDPL_GRAIL_API
#define CDPL_GRAIL_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Vector.hpp
Definition of vector data types.
CDPL::GRAIL::BindingAffinityCalculator::PKI
@ PKI
Definition: BindingAffinityCalculator.hpp:53