Chemical Data Processing Library C++ API - Version 1.1.1
ParallelPiPiInteractionConstraint.hpp
Go to the documentation of this file.
1 /*
2  * ParallelPiPiInteractionConstraint.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_PARALLELPIPIINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_PARALLELPIPIINTERACTIONCONSTRAINT_HPP
31 
32 #include "CDPL/Pharm/APIPrefix.hpp"
33 
34 
35 namespace CDPL
36 {
37 
38  namespace Pharm
39  {
40 
41  class Feature;
42 
47  {
48 
49  public:
50  static constexpr double DEF_MAX_H_DISTANCE = 2.8;
51  static constexpr double DEF_MIN_V_DISTANCE = 3.0;
52  static constexpr double DEF_MAX_V_DISTANCE = 5.5;
53  static constexpr double DEF_MAX_ANGLE = 30.0;
54 
62  ParallelPiPiInteractionConstraint(double min_v_dist = DEF_MIN_V_DISTANCE, double max_v_dist = DEF_MAX_V_DISTANCE,
63  double max_h_dist = DEF_MAX_H_DISTANCE, double max_ang = DEF_MAX_ANGLE):
64  minVDist(min_v_dist),
65  maxVDist(max_v_dist), maxHDist(max_h_dist), maxAngle(max_ang) {}
66 
67  double getMinVDistance() const;
68 
69  double getMaxVDistance() const;
70 
71  double getMaxHDistance() const;
72 
73  double getMaxAngle() const;
74 
75  bool operator()(const Feature& ftr1, const Feature& ftr2) const;
76 
77  private:
78  double minVDist;
79  double maxVDist;
80  double maxHDist;
81  double maxAngle;
82  };
83  } // namespace Pharm
84 } // namespace CDPL
85 
86 #endif // CDPL_PHARM_PARALLELPIPIINTERACTIONCONSTRAINT_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::ParallelPiPiInteractionConstraint::ParallelPiPiInteractionConstraint
ParallelPiPiInteractionConstraint(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 ParallelPiPiInteractionConstraint functor with the specified constraints.
Definition: ParallelPiPiInteractionConstraint.hpp:62
CDPL::Pharm::ParallelPiPiInteractionConstraint::operator()
bool operator()(const Feature &ftr1, const Feature &ftr2) const
CDPL::Pharm::ParallelPiPiInteractionConstraint::getMaxAngle
double getMaxAngle() const
CDPL::Pharm::ParallelPiPiInteractionConstraint::getMaxVDistance
double getMaxVDistance() const
CDPL::Pharm::ParallelPiPiInteractionConstraint::getMinVDistance
double getMinVDistance() const
CDPL::Pharm::ParallelPiPiInteractionConstraint
ParallelPiPiInteractionConstraint.
Definition: ParallelPiPiInteractionConstraint.hpp:47
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::ParallelPiPiInteractionConstraint::getMaxHDistance
double getMaxHDistance() const
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48