Chemical Data Processing Library C++ API - Version 1.1.1
IonicInteractionScore.hpp
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1 /*
2  * IonicInteractionScore.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_PHARM_IONICINTERACTIONSCORE_HPP
30 #define CDPL_PHARM_IONICINTERACTIONSCORE_HPP
31 
32 #include "CDPL/Pharm/APIPrefix.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Pharm
40  {
41 
46  {
47 
48  public:
49  static constexpr double DEF_MIN_DISTANCE = 1.5;
50  static constexpr double DEF_MAX_DISTANCE = 5.5;
51 
55  typedef std::shared_ptr<IonicInteractionScore> SharedPointer;
56 
63  IonicInteractionScore(double min_dist = DEF_MIN_DISTANCE, double max_dist = DEF_MAX_DISTANCE):
64  FeatureDistanceScore(min_dist, max_dist) {}
65  };
66  } // namespace Pharm
67 } // namespace CDPL
68 
69 #endif // CDPL_PHARM_IONICINTERACTIONSCORE_HPP
FeatureDistanceScore.hpp
Definition of the class CDPL::Pharm::FeatureDistanceScore.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::IonicInteractionScore::IonicInteractionScore
IonicInteractionScore(double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE)
Constructs a IonicInteractionScore functor with a minimum ionic-feature pair distance of min_dist and...
Definition: IonicInteractionScore.hpp:63
CDPL::Pharm::IonicInteractionScore
IonicInteractionScore.
Definition: IonicInteractionScore.hpp:46
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::IonicInteractionScore::SharedPointer
std::shared_ptr< IonicInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated IonicInteractionScore instances.
Definition: IonicInteractionScore.hpp:55
CDPL::Pharm::FeatureDistanceScore
FeatureDistanceScore.
Definition: FeatureDistanceScore.hpp:50