Chemical Data Processing Library C++ API - Version 1.1.1
ParallelPiPiInteractionScore.hpp
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1 /*
2  * ParallelPiPiInteractionScore.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_PARALLELPIPIINTERACTIONSCORE_HPP
30 #define CDPL_PHARM_PARALLELPIPIINTERACTIONSCORE_HPP
31 
32 #include <functional>
33 
34 #include "CDPL/Pharm/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Pharm
42  {
43 
48  {
49 
50  public:
51  static constexpr double DEF_MAX_H_DISTANCE = 2.8;
52  static constexpr double DEF_MIN_V_DISTANCE = 3.0;
53  static constexpr double DEF_MAX_V_DISTANCE = 5.5;
54  static constexpr double DEF_MAX_ANGLE = 20.0;
55 
59  typedef std::shared_ptr<ParallelPiPiInteractionScore> SharedPointer;
60 
61  typedef std::function<double(double)> DistanceScoringFunction;
62  typedef std::function<double(double)> AngleScoringFunction;
63 
71  ParallelPiPiInteractionScore(double min_v_dist = DEF_MIN_V_DISTANCE, double max_v_dist = DEF_MAX_V_DISTANCE,
72  double max_h_dist = DEF_MAX_H_DISTANCE, double max_ang = DEF_MAX_ANGLE);
73 
74  double getMinVDistance() const;
75 
76  double getMaxVDistance() const;
77 
78  double getMaxHDistance() const;
79 
80  double getMaxAngle() const;
81 
83 
85 
86  double operator()(const Feature& ftr1, const Feature& ftr2) const;
87 
88  double operator()(const Math::Vector3D& ftr1_pos, const Feature& ftr2) const;
89 
90  private:
91  double calcDistanceScore(const Math::Vector3D& orient, const Math::Vector3D& ftr1_ftr2_vec) const;
92 
93  double minVDist;
94  double maxVDist;
95  double maxHDist;
96  double maxAngle;
97  DistanceScoringFunction distScoringFunc;
98  AngleScoringFunction angleScoringFunc;
99  };
100  } // namespace Pharm
101 } // namespace CDPL
102 
103 #endif // CDPL_PHARM_PARALLELPIPIINTERACTIONSCORE_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.
FeatureInteractionScore.hpp
Definition of the class CDPL::Pharm::FeatureInteractionScore.
CDPL::Pharm::ParallelPiPiInteractionScore::operator()
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
CDPL::Pharm::ParallelPiPiInteractionScore::SharedPointer
std::shared_ptr< ParallelPiPiInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated ParallelPiPiInteractionScore inst...
Definition: ParallelPiPiInteractionScore.hpp:59
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::ParallelPiPiInteractionScore::AngleScoringFunction
std::function< double(double)> AngleScoringFunction
Definition: ParallelPiPiInteractionScore.hpp:62
CDPL::Pharm::ParallelPiPiInteractionScore::setDistanceScoringFunction
void setDistanceScoringFunction(const DistanceScoringFunction &func)
CDPL::Pharm::ParallelPiPiInteractionScore::ParallelPiPiInteractionScore
ParallelPiPiInteractionScore(double min_v_dist=DEF_MIN_V_DISTANCE, double max_v_dist=DEF_MAX_V_DISTANCE, double max_h_dist=DEF_MAX_H_DISTANCE, double max_ang=DEF_MAX_ANGLE)
Constructs a ParallelPiPiInteractionScore functor with the specified constraints.
double
CDPL::Pharm::ParallelPiPiInteractionScore::getMaxVDistance
double getMaxVDistance() const
CDPL::Pharm::ParallelPiPiInteractionScore::operator()
double operator()(const Feature &ftr1, const Feature &ftr2) const
CDPL::Pharm::ParallelPiPiInteractionScore
ParallelPiPiInteractionScore.
Definition: ParallelPiPiInteractionScore.hpp:48
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::ParallelPiPiInteractionScore::getMaxHDistance
double getMaxHDistance() const
CDPL::Pharm::ParallelPiPiInteractionScore::setAngleScoringFunction
void setAngleScoringFunction(const AngleScoringFunction &func)
CDPL::Pharm::ParallelPiPiInteractionScore::DistanceScoringFunction
std::function< double(double)> DistanceScoringFunction
Definition: ParallelPiPiInteractionScore.hpp:61
CDPL::Pharm::ParallelPiPiInteractionScore::getMinVDistance
double getMinVDistance() const
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48
CDPL::Pharm::ParallelPiPiInteractionScore::getMaxAngle
double getMaxAngle() const