Chemical Data Processing Library C++ API - Version 1.1.1
CationPiInteractionConstraint.hpp
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1 /*
2  * CationPiInteractionConstraint.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_CATIONPIINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_CATIONPIINTERACTIONCONSTRAINT_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_MIN_DISTANCE = 3.5;
51  static constexpr double DEF_MAX_DISTANCE = 5.5;
52  static constexpr double DEF_MAX_ANGLE = 45.0;
53 
62  CationPiInteractionConstraint(bool aro_cat, double min_dist = DEF_MIN_DISTANCE, double max_dist = DEF_MAX_DISTANCE,
63  double max_ang = DEF_MAX_ANGLE):
64  aroCatOrder(aro_cat),
65  minDist(min_dist), maxDist(max_dist), maxAngle(max_ang) {}
66 
67  double getMinDistance() const;
68 
69  double getMaxDistance() const;
70 
71  double getMaxAngle() const;
72 
73  bool operator()(const Feature& ftr1, const Feature& ftr2) const;
74 
75  private:
76  bool aroCatOrder;
77  double minDist;
78  double maxDist;
79  double maxAngle;
80  };
81  } // namespace Pharm
82 } // namespace CDPL
83 
84 #endif // CDPL_PHARM_CATIONPIINTERACTIONCONSTRAINT_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::CationPiInteractionConstraint::getMaxAngle
double getMaxAngle() const
CDPL::Pharm::CationPiInteractionConstraint::CationPiInteractionConstraint
CationPiInteractionConstraint(bool aro_cat, double min_dist=DEF_MIN_DISTANCE, double max_dist=DEF_MAX_DISTANCE, double max_ang=DEF_MAX_ANGLE)
Constructs a CationPiInteractionConstraint functor with the specified constraints.
Definition: CationPiInteractionConstraint.hpp:62
CDPL::Pharm::CationPiInteractionConstraint::operator()
bool operator()(const Feature &ftr1, const Feature &ftr2) const
CDPL::Pharm::CationPiInteractionConstraint::getMinDistance
double getMinDistance() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::CationPiInteractionConstraint
CationPiInteractionConstraint.
Definition: CationPiInteractionConstraint.hpp:47
CDPL::Pharm::CationPiInteractionConstraint::getMaxDistance
double getMaxDistance() const
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48