Chemical Data Processing Library C++ API - Version 1.1.1
FeatureDistanceScore.hpp
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1 /*
2  * FeatureDistanceScore.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_FEATUREDISTANCESCORE_HPP
30 #define CDPL_PHARM_FEATUREDISTANCESCORE_HPP
31 
32 #include <functional>
33 
34 #include "CDPL/Pharm/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Pharm
42  {
43 
44  class Feature;
45 
50  {
51 
52  public:
56  typedef std::shared_ptr<FeatureDistanceScore> SharedPointer;
57 
58  typedef std::function<double(double)> DistanceScoringFunction;
59 
66  FeatureDistanceScore(double min_dist, double max_dist);
67 
68  double getMinDistance() const;
69 
70  double getMaxDistance() const;
71 
73 
74  double operator()(const Feature& ftr1, const Feature& ftr2) const;
75 
76  double operator()(const Math::Vector3D& ftr1_pos, const Feature& ftr2) const;
77 
78  private:
79  double minDist;
80  double maxDist;
81  DistanceScoringFunction distScoringFunc;
82  };
83  } // namespace Pharm
84 } // namespace CDPL
85 
86 #endif // CDPL_PHARM_FEATUREDISTANCESCORE_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL::Pharm::FeatureInteractionScore
FeatureInteractionScore.
Definition: FeatureInteractionScore.hpp:50
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::FeatureDistanceScore::getMinDistance
double getMinDistance() const
FeatureInteractionScore.hpp
Definition of the class CDPL::Pharm::FeatureInteractionScore.
CDPL::Pharm::FeatureDistanceScore::FeatureDistanceScore
FeatureDistanceScore(double min_dist, double max_dist)
Constructs a FeatureDistanceScore functor with a minimum feature distance of min_dist and maximum dis...
CDPL::Math::Vector3D
CVector< double, 3 > Vector3D
A bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:1637
CDPL::Pharm::FeatureDistanceScore::SharedPointer
std::shared_ptr< FeatureDistanceScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureDistanceScore instances.
Definition: FeatureDistanceScore.hpp:56
CDPL::Pharm::FeatureDistanceScore::operator()
double operator()(const Feature &ftr1, const Feature &ftr2) const
double
CDPL::Pharm::FeatureDistanceScore::operator()
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
CDPL::Pharm::FeatureDistanceScore::DistanceScoringFunction
std::function< double(double)> DistanceScoringFunction
Definition: FeatureDistanceScore.hpp:58
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::FeatureDistanceScore::getMaxDistance
double getMaxDistance() const
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48
CDPL::Pharm::FeatureDistanceScore::setDistanceScoringFunction
void setDistanceScoringFunction(const DistanceScoringFunction &func)
CDPL::Pharm::FeatureDistanceScore
FeatureDistanceScore.
Definition: FeatureDistanceScore.hpp:50