Chemical Data Processing Library C++ API - Version 1.4.0
FeatureInteractionScoreCombiner.hpp
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1 /*
2  * FeatureInteractionScoreCombiner.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_FEATUREINTERACTIONSCORECOMBINER_HPP
30 #define CDPL_PHARM_FEATUREINTERACTIONSCORECOMBINER_HPP
31 
32 #include <functional>
33 
34 #include "CDPL/Pharm/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Pharm
42  {
43 
49  {
50 
51  public:
55  typedef std::shared_ptr<FeatureInteractionScoreCombiner> SharedPointer;
56 
58  typedef std::function<double(double, double)> CombinationFunction;
59 
62 
71  const CombinationFunction& comb_func);
72 
79 
86  double operator()(const Math::Vector3D& ftr1_pos, const Feature& ftr2) const;
87 
94  double operator()(const Feature& ftr1, const Feature& ftr2) const;
95 
96  private:
97  InteractionScore scoringFunc1;
98  InteractionScore scoringFunc2;
99  CombinationFunction combFunc;
100  };
101  } // namespace Pharm
102 } // namespace CDPL
103 
104 #endif // CDPL_PHARM_FEATUREINTERACTIONSCORECOMBINER_HPP
Definition of class CDPL::Pharm::FeatureInteractionScore.
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Composite Pharm::FeatureInteractionScore that combines two underlying interaction scores via a user-s...
Definition: FeatureInteractionScoreCombiner.hpp:49
std::function< double(double, double)> CombinationFunction
Type of the binary function that combines two score values into the final score.
Definition: FeatureInteractionScoreCombiner.hpp:58
FeatureInteractionScoreCombiner(const InteractionScore &score1, const InteractionScore &score2)
Constructs a FeatureInteractionScoreCombiner that returns the maximum of the two score values.
double operator()(const Feature &ftr1, const Feature &ftr2) const
Evaluates the combined interaction score between features ftr1 and ftr2.
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
Evaluates the combined interaction score with the first feature represented only by its 3D position f...
FeatureInteractionScoreCombiner(const InteractionScore &score1, const InteractionScore &score2, const CombinationFunction &comb_func)
Constructs a FeatureInteractionScoreCombiner that combines the score values calculated by two feature...
FeatureInteractionScore::SharedPointer InteractionScore
Type of the shared pointer to an underlying interaction score.
Definition: FeatureInteractionScoreCombiner.hpp:61
std::shared_ptr< FeatureInteractionScoreCombiner > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureInteractionScoreCombiner i...
Definition: FeatureInteractionScoreCombiner.hpp:55
Abstract base class for scoring functors that quantify the strength of a directional pharmacophore-fe...
Definition: FeatureInteractionScore.hpp:51
std::shared_ptr< FeatureInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated FeatureInteractionScore instances...
Definition: FeatureInteractionScore.hpp:57
Abstract base class representing a single pharmacophore feature within a parent Pharm::Pharmacophore.
Definition: Feature.hpp:48
CVector< double, 3 > Vector3D
Bounded 3 element vector holding floating point values of type double.
Definition: Vector.hpp:2937
The namespace of the Chemical Data Processing Library.