Chemical Data Processing Library C++ API - Version 1.1.1
Shape/ScreeningProcessor.hpp
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1 /*
2  * ScreeningProcessor.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_SCREENINGPROCESSOR_HPP
30 #define CDPL_SHAPE_SCREENINGPROCESSOR_HPP
31 
32 #include <cstddef>
33 #include <vector>
34 #include <memory>
35 #include <functional>
36 
37 #include <boost/iterator/indirect_iterator.hpp>
38 
39 #include "CDPL/Shape/APIPrefix.hpp"
44 
45 
46 namespace CDPL
47 {
48 
49  namespace Chem
50  {
51 
52  class MolecularGraph;
53  }
54 
55  namespace Shape
56  {
57 
58  class AlignmentResult;
59 
61  {
62 
63  typedef std::vector<const Chem::MolecularGraph*> MolecularGraphList;
64 
65  public:
66  typedef std::shared_ptr<ScreeningProcessor> SharedPointer;
67  typedef boost::indirect_iterator<MolecularGraphList::const_iterator, const Chem::MolecularGraph> ConstMolecularGraphIterator;
68  typedef std::function<void(const Chem::MolecularGraph&, const Chem::MolecularGraph&, const AlignmentResult&)> HitCallbackFunction;
69 
71 
73 
75 
77 
79 
81 
83 
84  void clearQuerySet();
85 
86  void addQuery(const Chem::MolecularGraph& molgraph);
87 
88  std::size_t getQuerySetSize() const;
89 
90  const Chem::MolecularGraph& getQuery(std::size_t idx) const;
91 
93 
95 
96  bool process(const Chem::MolecularGraph& molgraph);
97 
98  private:
100 
101  ScreeningProcessor& operator=(const ScreeningProcessor& proc);
102 
103  void init();
104  void applyShapeGenSettings(bool query);
105  void applyAlignmentSettings();
106  void resetQuery();
107 
108  ScreeningSettings settings;
110  bool allCarbon;
112  FastGaussianShapeAlignment alignment;
113  GaussianShapeGenerator shapeGen;
114  MolecularGraphList queryList;
115  HitCallbackFunction hitCallback;
116  };
117  } // namespace Shape
118 } // namespace CDPL
119 
120 #endif // CDPL_SHAPE_SCREENINGPROCESSOR_HPP
CDPL::Shape::ScreeningSettings::ColorFeatureType
ColorFeatureType
Definition: ScreeningSettings.hpp:65
FastGaussianShapeAlignment.hpp
Definition of the class CDPL::Shape::FastGaussianShapeAlignment.
CDPL::Shape::ScreeningProcessor::getQuerySetSize
std::size_t getQuerySetSize() const
CDPL::Shape::ScreeningProcessor::getQuerySetBegin
ConstMolecularGraphIterator getQuerySetBegin() const
CDPL::Shape::FastGaussianShapeAlignment
Definition: FastGaussianShapeAlignment.hpp:60
CDPL::Shape::ScreeningProcessor::getQuerySetEnd
ConstMolecularGraphIterator getQuerySetEnd() const
CDPL::Shape::ScreeningProcessor::SharedPointer
std::shared_ptr< ScreeningProcessor > SharedPointer
Definition: Shape/ScreeningProcessor.hpp:66
ScreeningSettings.hpp
Definition of the class CDPL::Shape::ScreeningSettings.
CDPL::Shape::ScreeningProcessor::HitCallbackFunction
std::function< void(const Chem::MolecularGraph &, const Chem::MolecularGraph &, const AlignmentResult &)> HitCallbackFunction
Definition: Shape/ScreeningProcessor.hpp:68
GaussianShapeGenerator.hpp
Definition of the class CDPL::Shape::GaussianShapeGenerator.
CDPL::Shape::ScreeningProcessor::ScreeningProcessor
ScreeningProcessor(const Chem::MolecularGraph &query)
CDPL::Shape::ScreeningProcessor::setHitCallback
void setHitCallback(const HitCallbackFunction &func)
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::Shape::ScreeningProcessor::getQuery
const Chem::MolecularGraph & getQuery(std::size_t idx) const
CDPL::Shape::ScreeningProcessor::addQuery
void addQuery(const Chem::MolecularGraph &molgraph)
CDPL_SHAPE_API
#define CDPL_SHAPE_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Shape::ScreeningProcessor::clearQuerySet
void clearQuerySet()
CDPL::Shape::ScreeningProcessor::getSettings
const ScreeningSettings & getSettings() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Shape::ScreeningProcessor::~ScreeningProcessor
~ScreeningProcessor()
APIPrefix.hpp
Definition of the preprocessor macro CDPL_SHAPE_API.
DefaultPharmacophoreGenerator.hpp
Definition of the class CDPL::Pharm::DefaultPharmacophoreGenerator.
CDPL::Shape::ScreeningProcessor::ScreeningProcessor
ScreeningProcessor()
CDPL::Shape::ScreeningProcessor::process
bool process(const Chem::MolecularGraph &molgraph)
CDPL::Shape::ScreeningProcessor::ConstMolecularGraphIterator
boost::indirect_iterator< MolecularGraphList::const_iterator, const Chem::MolecularGraph > ConstMolecularGraphIterator
Definition: Shape/ScreeningProcessor.hpp:67
CDPL::Shape::AlignmentResult
Definition: AlignmentResult.hpp:45
CDPL::Pharm::DefaultPharmacophoreGenerator
DefaultPharmacophoreGenerator.
Definition: DefaultPharmacophoreGenerator.hpp:48
CDPL::Shape::ScreeningProcessor::getSettings
ScreeningSettings & getSettings()
CDPL::Shape::ScreeningProcessor
Definition: Shape/ScreeningProcessor.hpp:61
CDPL::Shape::ScreeningProcessor::getHitCallback
const HitCallbackFunction & getHitCallback() const
CDPL::Shape::GaussianShapeGenerator
Definition: GaussianShapeGenerator.hpp:54
CDPL::Shape::ScreeningSettings
Definition: ScreeningSettings.hpp:48