Chemical Data Processing Library C++ API - Version 1.1.1
XBondingInteractionConstraint.hpp
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1 /*
2  * XBondingInteractionConstraint.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_XBONDINGINTERACTIONCONSTRAINT_HPP
30 #define CDPL_PHARM_XBONDINGINTERACTIONCONSTRAINT_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_AX_DISTANCE = 1.6;
51  static constexpr double DEF_MAX_AX_DISTANCE = 3.75;
52  static constexpr double DEF_MIN_AXB_ANGLE = 135.0;
53  static constexpr double DEF_MAX_ACC_ANGLE = 45.0;
54 
64  XBondingInteractionConstraint(bool don_acc, double min_ax_dist = DEF_MIN_AX_DISTANCE, double max_ax_dist = DEF_MAX_AX_DISTANCE,
65  double min_axb_ang = DEF_MIN_AXB_ANGLE, double max_acc_ang = DEF_MAX_ACC_ANGLE):
66  donAccOrder(don_acc),
67  minAXDist(min_ax_dist), maxAXDist(max_ax_dist), minAXBAngle(min_axb_ang), maxAccAngle(max_acc_ang) {}
68 
69  double getMinAXDistance() const;
70 
71  double getMaxAXDistance() const;
72 
73  double getMinAXBAngle() const;
74 
75  double getMaxAcceptorAngle() const;
76 
77  bool operator()(const Feature& ftr1, const Feature& ftr2) const;
78 
79  private:
80  bool donAccOrder;
81  double minAXDist;
82  double maxAXDist;
83  double minAXBAngle;
84  double maxAccAngle;
85  };
86  } // namespace Pharm
87 } // namespace CDPL
88 
89 #endif // CDPL_PHARM_XBONDINGINTERACTIONCONSTRAINT_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL::Pharm::XBondingInteractionConstraint::getMaxAXDistance
double getMaxAXDistance() const
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::XBondingInteractionConstraint::XBondingInteractionConstraint
XBondingInteractionConstraint(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 XBondingInteractionConstraint functor with the specified constraints.
Definition: XBondingInteractionConstraint.hpp:64
CDPL::Pharm::XBondingInteractionConstraint::getMinAXBAngle
double getMinAXBAngle() const
CDPL::Pharm::XBondingInteractionConstraint
XBondingInteractionConstraint.
Definition: XBondingInteractionConstraint.hpp:47
CDPL::Pharm::XBondingInteractionConstraint::getMinAXDistance
double getMinAXDistance() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::Feature
Feature.
Definition: Feature.hpp:48
CDPL::Pharm::XBondingInteractionConstraint::getMaxAcceptorAngle
double getMaxAcceptorAngle() const
CDPL::Pharm::XBondingInteractionConstraint::operator()
bool operator()(const Feature &ftr1, const Feature &ftr2) const