Chemical Data Processing Library C++ API - Version 1.1.1
XBondingInteractionScore.hpp
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1 /*
2  * XBondingInteractionScore.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_XBONDINGINTERACTIONSCORE_HPP
30 #define CDPL_PHARM_XBONDINGINTERACTIONSCORE_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:
53  static constexpr double DEF_MIN_AX_DISTANCE = 1.6;
54  static constexpr double DEF_MAX_AX_DISTANCE = 4.0;
55  static constexpr double DEF_MIN_AXB_ANGLE = 150.0;
56  static constexpr double DEF_MAX_ACC_ANGLE = 35.0;
57 
61  typedef std::shared_ptr<XBondingInteractionScore> SharedPointer;
62 
63  typedef std::function<double(double)> DistanceScoringFunction;
64  typedef std::function<double(double)> AngleScoringFunction;
65 
75  XBondingInteractionScore(bool don_acc, double min_ax_dist = DEF_MIN_AX_DISTANCE, double max_ax_dist = DEF_MAX_AX_DISTANCE,
76  double min_axb_ang = DEF_MIN_AXB_ANGLE, double max_acc_ang = DEF_MAX_ACC_ANGLE);
77 
78  double getMinAXDistance() const;
79 
80  double getMaxAXDistance() const;
81 
82  double getMinAXBAngle() const;
83 
84  double getMaxAcceptorAngle() const;
85 
87 
89 
91 
92  double operator()(const Feature& ftr1, const Feature& ftr2) const;
93 
94  double operator()(const Math::Vector3D& ftr1_pos, const Feature& ftr2) const;
95 
96  private:
97  bool donAccOrder;
98  double minAXDist;
99  double maxAXDist;
100  double minAXBAngle;
101  double maxAccAngle;
102  DistanceScoringFunction distScoringFunc;
103  AngleScoringFunction accAngleScoringFunc;
104  AngleScoringFunction axbAngleScoringFunc;
105  };
106  } // namespace Pharm
107 } // namespace CDPL
108 
109 #endif // CDPL_PHARM_XBONDINGINTERACTIONSCORE_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL::Pharm::XBondingInteractionScore::XBondingInteractionScore
XBondingInteractionScore(bool don_acc, double min_ax_dist=DEF_MIN_AX_DISTANCE, double max_ax_dist=DEF_MAX_AX_DISTANCE, double min_axb_ang=DEF_MIN_AXB_ANGLE, double max_acc_ang=DEF_MAX_ACC_ANGLE)
Constructs a XBondingInteractionScore functor with the specified scores.
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::XBondingInteractionScore::setAXBAngleScoringFunction
void setAXBAngleScoringFunction(const AngleScoringFunction &func)
FeatureInteractionScore.hpp
Definition of the class CDPL::Pharm::FeatureInteractionScore.
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::XBondingInteractionScore::getMinAXDistance
double getMinAXDistance() const
CDPL::Pharm::XBondingInteractionScore::setAcceptorAngleScoringFunction
void setAcceptorAngleScoringFunction(const AngleScoringFunction &func)
CDPL::Pharm::XBondingInteractionScore::setDistanceScoringFunction
void setDistanceScoringFunction(const DistanceScoringFunction &func)
CDPL::Pharm::XBondingInteractionScore::getMaxAcceptorAngle
double getMaxAcceptorAngle() const
CDPL::Pharm::XBondingInteractionScore::operator()
double operator()(const Math::Vector3D &ftr1_pos, const Feature &ftr2) const
CDPL::Pharm::XBondingInteractionScore::DistanceScoringFunction
std::function< double(double)> DistanceScoringFunction
Definition: XBondingInteractionScore.hpp:63
CDPL::Pharm::XBondingInteractionScore::getMaxAXDistance
double getMaxAXDistance() const
CDPL::Pharm::XBondingInteractionScore::AngleScoringFunction
std::function< double(double)> AngleScoringFunction
Definition: XBondingInteractionScore.hpp:64
double
CDPL::Pharm::XBondingInteractionScore::getMinAXBAngle
double getMinAXBAngle() const
CDPL::Pharm::XBondingInteractionScore::operator()
double operator()(const Feature &ftr1, const Feature &ftr2) const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::XBondingInteractionScore
XBondingInteractionScore.
Definition: XBondingInteractionScore.hpp:50
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48
CDPL::Pharm::XBondingInteractionScore::SharedPointer
std::shared_ptr< XBondingInteractionScore > SharedPointer
A reference-counted smart pointer [SHPTR] for dynamically allocated XBondingInteractionScore instance...
Definition: XBondingInteractionScore.hpp:61