Chemical Data Processing Library C++ API - Version 1.1.1
OrthogonalPiPiInteractionConstraint.hpp
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1 /*
2  * OrthogonalPiPiInteractionConstraint.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_ORTHOGONALPIPIINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_ORTHOGONALPIPIINTERACTIONCONSTRAINT_HPP
31 
32 #include "CDPL/Pharm/APIPrefix.hpp"
33 #include "CDPL/Math/Vector.hpp"
34 
35 
36 namespace CDPL
37 {
38 
39  namespace Pharm
40  {
41 
42  class Feature;
43 
48  {
49 
50  public:
51  static constexpr double DEF_MAX_V_DISTANCE = 1.4;
52  static constexpr double DEF_MIN_H_DISTANCE = 4.0;
53  static constexpr double DEF_MAX_H_DISTANCE = 6.0;
54  static constexpr double DEF_MAX_ANGLE = 30.0;
55 
63  OrthogonalPiPiInteractionConstraint(double min_h_dist = DEF_MIN_H_DISTANCE, double max_h_dist = DEF_MAX_H_DISTANCE,
64  double max_v_dist = DEF_MAX_V_DISTANCE, double max_ang = DEF_MAX_ANGLE):
65  minHDist(min_h_dist),
66  maxHDist(max_h_dist), maxVDist(max_v_dist), maxAngle(max_ang) {}
67 
68  double getMinHDistance() const;
69 
70  double getMaxHDistance() const;
71 
72  double getMaxVDistance() const;
73 
74  double getMaxAngle() const;
75 
76  bool operator()(const Feature& ftr1, const Feature& ftr2) const;
77 
78  private:
79  bool checkDistances(const Math::Vector3D&, const Math::Vector3D&) const;
80 
81  double minHDist;
82  double maxHDist;
83  double maxVDist;
84  double maxAngle;
85  };
86  } // namespace Pharm
87 } // namespace CDPL
88 
89 #endif // CDPL_PHARM_ORTHOGONALPIPIINTERACTIONCONSTRAINT_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::OrthogonalPiPiInteractionConstraint::OrthogonalPiPiInteractionConstraint
OrthogonalPiPiInteractionConstraint(double min_h_dist=DEF_MIN_H_DISTANCE, double max_h_dist=DEF_MAX_H_DISTANCE, double max_v_dist=DEF_MAX_V_DISTANCE, double max_ang=DEF_MAX_ANGLE)
Constructs a OrthogonalPiPiInteractionConstraint functor with the specified constraints.
Definition: OrthogonalPiPiInteractionConstraint.hpp:63
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::OrthogonalPiPiInteractionConstraint
OrthogonalPiPiInteractionConstraint.
Definition: OrthogonalPiPiInteractionConstraint.hpp:48
CDPL::Pharm::OrthogonalPiPiInteractionConstraint::getMaxHDistance
double getMaxHDistance() const
CDPL::Pharm::OrthogonalPiPiInteractionConstraint::getMinHDistance
double getMinHDistance() const
CDPL::Pharm::OrthogonalPiPiInteractionConstraint::getMaxVDistance
double getMaxVDistance() const
CDPL::Pharm::OrthogonalPiPiInteractionConstraint::getMaxAngle
double getMaxAngle() const
CDPL::Pharm::OrthogonalPiPiInteractionConstraint::operator()
bool operator()(const Feature &ftr1, const Feature &ftr2) const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48
Vector.hpp
Definition of vector data types.