Chemical Data Processing Library C++ API - Version 1.4.0
FeaturePositionMatchFunctor.hpp
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1 /*
2  * FeaturePositionMatchFunctor.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_FEATUREPOSITIONMATCHFUNCTOR_HPP
30 #define CDPL_PHARM_FEATUREPOSITIONMATCHFUNCTOR_HPP
31 
32 #include "CDPL/Pharm/APIPrefix.hpp"
33 
34 #include "CDPL/Math/Matrix.hpp"
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Pharm
41  {
42 
43  class Feature;
44 
50  {
51 
52  public:
58  FeaturePositionMatchFunctor(bool query_mode):
59  qryMode(query_mode) {}
60 
65  bool queryMode() const;
66 
79  double operator()(const Feature& ftr1, const Feature& ftr2) const;
80 
94  double operator()(const Feature& ftr1, const Feature& ftr2, const Math::Matrix4D& xform) const;
95 
96  private:
97  bool qryMode;
98  };
99  } // namespace Pharm
100 } // namespace CDPL
101 
102 #endif // CDPL_PHARM_FEATUREPOSITIONMATCHFUNCTOR_HPP
Definition of matrix data types.
Definition of the preprocessor macro CDPL_PHARM_API.
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
Match functor that quantifies the goodness of the 3D-position match between two pharmacophore feature...
Definition: FeaturePositionMatchFunctor.hpp:50
double operator()(const Feature &ftr1, const Feature &ftr2, const Math::Matrix4D &xform) const
Checks if the distance between ftr1 and ftr2 is below the allowed maximum and calculates a score refl...
FeaturePositionMatchFunctor(bool query_mode)
Constructs the FeaturePositionMatchFunctor instance.
Definition: FeaturePositionMatchFunctor.hpp:58
bool queryMode() const
Tells whether the functor operates in query mode.
double operator()(const Feature &ftr1, const Feature &ftr2) const
Checks if the distance between ftr1 and ftr2 is below the allowed maximum and calculates a score refl...
Abstract base class representing a single pharmacophore feature within a parent Pharm::Pharmacophore.
Definition: Feature.hpp:48
The namespace of the Chemical Data Processing Library.