Chemical Data Processing Library C++ API - Version 1.1.1
HBondingInteractionScore.hpp
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1 /*
2  * HBondingInteractionScore.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_HBONDINGINTERACTIONSCORE_HPP
30 #define CDPL_PHARM_HBONDINGINTERACTIONSCORE_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_MIN_HB_LENGTH = 1.2;
52  static constexpr double DEF_MAX_HB_LENGTH = 2.8;
53  static constexpr double DEF_MIN_AHD_ANGLE = 150.0;
54  static constexpr double DEF_MAX_ACC_ANGLE = 75.0;
55 
59  typedef std::shared_ptr<HBondingInteractionScore> SharedPointer;
60 
61  typedef std::function<double(double)> DistanceScoringFunction;
62  typedef std::function<double(double)> AngleScoringFunction;
63 
73  HBondingInteractionScore(bool don_acc, double min_len = DEF_MIN_HB_LENGTH, double max_len = DEF_MAX_HB_LENGTH,
74  double min_ahd_ang = DEF_MIN_AHD_ANGLE, double max_acc_ang = DEF_MAX_ACC_ANGLE);
75 
76  double getMinLength() const;
77 
78  double getMaxLength() const;
79 
80  double getMinAHDAngle() const;
81 
82  double getMaxAcceptorAngle() const;
83 
85 
87 
89 
90  double operator()(const Feature& ftr1, const Feature& ftr2) const;
91 
92  double operator()(const Math::Vector3D& ftr1_pos, const Feature& ftr2) const;
93 
94  private:
95  bool donAccOrder;
96  double minLength;
97  double maxLength;
98  double minAHDAngle;
99  double maxAccAngle;
100  DistanceScoringFunction distScoringFunc;
101  AngleScoringFunction accAngleScoringFunc;
102  AngleScoringFunction ahdAngleScoringFunc;
103  };
104  } // namespace Pharm
105 } // namespace CDPL
106 
107 #endif // CDPL_PHARM_HBONDINGINTERACTIONSCORE_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::HBondingInteractionScore::SharedPointer
std::shared_ptr< HBondingInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated HBondingInteractionScore instance...
Definition: HBondingInteractionScore.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::HBondingInteractionScore::setAcceptorAngleScoringFunction
void setAcceptorAngleScoringFunction(const AngleScoringFunction &func)
CDPL::Pharm::HBondingInteractionScore::getMaxAcceptorAngle
double getMaxAcceptorAngle() const
CDPL::Pharm::HBondingInteractionScore::DistanceScoringFunction
std::function< double(double)> DistanceScoringFunction
Definition: HBondingInteractionScore.hpp:61
CDPL::Pharm::HBondingInteractionScore::operator()
double operator()(const Feature &ftr1, const Feature &ftr2) const
CDPL::Pharm::HBondingInteractionScore::operator()
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
double
CDPL::Pharm::HBondingInteractionScore::setDistanceScoringFunction
void setDistanceScoringFunction(const DistanceScoringFunction &func)
CDPL::Pharm::HBondingInteractionScore::HBondingInteractionScore
HBondingInteractionScore(bool don_acc, double min_len=DEF_MIN_HB_LENGTH, double max_len=DEF_MAX_HB_LENGTH, double min_ahd_ang=DEF_MIN_AHD_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
Constructs a HBondingInteractionScore functor with the specified constraints.
CDPL::Pharm::HBondingInteractionScore::getMinLength
double getMinLength() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::HBondingInteractionScore::getMaxLength
double getMaxLength() const
CDPL::Pharm::HBondingInteractionScore::AngleScoringFunction
std::function< double(double)> AngleScoringFunction
Definition: HBondingInteractionScore.hpp:62
CDPL::Pharm::HBondingInteractionScore::setAHDAngleScoringFunction
void setAHDAngleScoringFunction(const AngleScoringFunction &func)
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48
CDPL::Pharm::HBondingInteractionScore
HBondingInteractionScore.
Definition: HBondingInteractionScore.hpp:48
CDPL::Pharm::HBondingInteractionScore::getMinAHDAngle
double getMinAHDAngle() const