Chemical Data Processing Library C++ API - Version 1.1.1
ScoringFunctions.hpp
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1 /*
2  * ScoringFunctions.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_SHAPE_SCORINGFUNCTIONS_HPP
30 #define CDPL_SHAPE_SCORINGFUNCTIONS_HPP
31 
32 #include "CDPL/Shape/APIPrefix.hpp"
33 
34 
35 namespace CDPL
36 {
37 
38  namespace Shape
39  {
40 
41  class AlignmentResult;
42 
44 
46 
48 
50 
51 
52  CDPL_SHAPE_API double calcTotalOverlapTverskyScore(const AlignmentResult& res, double alpha = 0.95, double beta = 0.05);
53 
54  CDPL_SHAPE_API double calcShapeTverskyScore(const AlignmentResult& res, double alpha = 0.95, double beta = 0.05);
55 
56  CDPL_SHAPE_API double calcColorTverskyScore(const AlignmentResult& res, double alpha = 0.95, double beta = 0.05);
57 
58  CDPL_SHAPE_API double calcTverskyComboScore(const AlignmentResult& res, double alpha = 0.95, double beta = 0.05);
59 
60 
61  CDPL_SHAPE_API double calcReferenceTotalOverlapTverskyScore(const AlignmentResult& res, double alpha = 0.95);
62 
63  CDPL_SHAPE_API double calcReferenceShapeTverskyScore(const AlignmentResult& res, double alpha = 0.95);
64 
65  CDPL_SHAPE_API double calcReferenceColorTverskyScore(const AlignmentResult& res, double alpha = 0.95);
66 
67  CDPL_SHAPE_API double calcReferenceTverskyComboScore(const AlignmentResult& res, double alpha = 0.95);
68 
69 
70  CDPL_SHAPE_API double calcAlignedTotalOverlapTverskyScore(const AlignmentResult& res, double beta = 0.95);
71 
72  CDPL_SHAPE_API double calcAlignedShapeTverskyScore(const AlignmentResult& res, double beta = 0.95);
73 
74  CDPL_SHAPE_API double calcAlignedColorTverskyScore(const AlignmentResult& res, double beta = 0.95);
75 
76  CDPL_SHAPE_API double calcAlignedTverskyComboScore(const AlignmentResult& res, double beta = 0.95);
77  } // namespace Shape
78 } // namespace CDPL
79 
80 #endif // CDPL_SHAPE_SCORINGFUNCTIONS_HPP
CDPL::Shape::calcReferenceTverskyComboScore
CDPL_SHAPE_API double calcReferenceTverskyComboScore(const AlignmentResult &res, double alpha=0.95)
CDPL::Shape::calcAlignedTverskyComboScore
CDPL_SHAPE_API double calcAlignedTverskyComboScore(const AlignmentResult &res, double beta=0.95)
CDPL::Shape::calcReferenceColorTverskyScore
CDPL_SHAPE_API double calcReferenceColorTverskyScore(const AlignmentResult &res, double alpha=0.95)
CDPL::Shape::calcColorTanimotoScore
CDPL_SHAPE_API double calcColorTanimotoScore(const AlignmentResult &res)
CDPL::Shape::calcTotalOverlapTverskyScore
CDPL_SHAPE_API double calcTotalOverlapTverskyScore(const AlignmentResult &res, double alpha=0.95, double beta=0.05)
CDPL::Shape::calcAlignedShapeTverskyScore
CDPL_SHAPE_API double calcAlignedShapeTverskyScore(const AlignmentResult &res, double beta=0.95)
CDPL::Shape::calcReferenceTotalOverlapTverskyScore
CDPL_SHAPE_API double calcReferenceTotalOverlapTverskyScore(const AlignmentResult &res, double alpha=0.95)
CDPL::Shape::calcTotalOverlapTanimotoScore
CDPL_SHAPE_API double calcTotalOverlapTanimotoScore(const AlignmentResult &res)
CDPL::Shape::calcReferenceShapeTverskyScore
CDPL_SHAPE_API double calcReferenceShapeTverskyScore(const AlignmentResult &res, double alpha=0.95)
CDPL::Shape::calcTanimotoComboScore
CDPL_SHAPE_API double calcTanimotoComboScore(const AlignmentResult &res)
CDPL::Shape::calcTverskyComboScore
CDPL_SHAPE_API double calcTverskyComboScore(const AlignmentResult &res, double alpha=0.95, double beta=0.05)
CDPL::Shape::calcAlignedColorTverskyScore
CDPL_SHAPE_API double calcAlignedColorTverskyScore(const AlignmentResult &res, double beta=0.95)
CDPL::Shape::calcColorTverskyScore
CDPL_SHAPE_API double calcColorTverskyScore(const AlignmentResult &res, double alpha=0.95, double beta=0.05)
CDPL_SHAPE_API
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Shape::calcAlignedTotalOverlapTverskyScore
CDPL_SHAPE_API double calcAlignedTotalOverlapTverskyScore(const AlignmentResult &res, double beta=0.95)
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_SHAPE_API.
CDPL::Shape::calcShapeTanimotoScore
CDPL_SHAPE_API double calcShapeTanimotoScore(const AlignmentResult &res)
CDPL::Shape::AlignmentResult
Definition: AlignmentResult.hpp:45
CDPL::Shape::calcShapeTverskyScore
CDPL_SHAPE_API double calcShapeTverskyScore(const AlignmentResult &res, double alpha=0.95, double beta=0.05)