Chemical Data Processing Library C++ API - Version 1.1.1
FileScreeningHitCollector.hpp
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1 /*
2  * FileScreeningHitCollector.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_FILESCREENINGHITCOLLECTOR_HPP
30 #define CDPL_PHARM_FILESCREENINGHITCOLLECTOR_HPP
31 
32 #include "CDPL/Pharm/APIPrefix.hpp"
36 
37 
38 namespace CDPL
39 {
40 
41  namespace Base
42  {
43 
44  template <typename T>
45  class DataWriter;
46  }
47 
48  namespace Pharm
49  {
50 
55  {
56 
57  public:
59 
61 
63 
65 
66  void alignHitMolecule(bool align);
67 
68  bool alignHitMolecule() const;
69 
70  void outputScoreProperty(bool output);
71 
72  bool outputScoreProperty() const;
73 
74  void outputDBNameProperty(bool output);
75 
76  bool outputDBNameProperty() const;
77 
78  void outputDBMoleculeIndexProperty(bool output);
79 
81 
83 
85 
86  bool operator()(const ScreeningProcessor::SearchHit& hit, double score);
87 
88  private:
89  MolecularGraphWriter* dataWriter;
90  bool alignMolecule;
91  bool optScore;
92  bool optDBName;
93  bool optMolIndex;
94  bool optConfIndex;
95  Math::Vector3DArray alignedCoords;
96  Chem::BasicMolecule molecule;
97  };
98  } // namespace Pharm
99 } // namespace CDPL
100 
101 #endif // CDPL_PHARM_FILESCREENINGHITCOLLECTOR_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL::Pharm::FileScreeningHitCollector::outputScoreProperty
bool outputScoreProperty() 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::FileScreeningHitCollector::MolecularGraphWriter
Base::DataWriter< Chem::MolecularGraph > MolecularGraphWriter
Definition: FileScreeningHitCollector.hpp:58
CDPL::Pharm::FileScreeningHitCollector
FileScreeningHitCollector.
Definition: FileScreeningHitCollector.hpp:55
CDPL::Pharm::FileScreeningHitCollector::outputMoleculeConfIndexProperty
bool outputMoleculeConfIndexProperty() const
CDPL::Pharm::FileScreeningHitCollector::outputDBNameProperty
bool outputDBNameProperty() const
VectorArray.hpp
Definition of the class CDPL::Math::VectorArray.
CDPL::Pharm::FileScreeningHitCollector::outputDBMoleculeIndexProperty
bool outputDBMoleculeIndexProperty() const
CDPL::Pharm::FileScreeningHitCollector::alignHitMolecule
bool alignHitMolecule() const
ScreeningProcessor.hpp
Definition of the class CDPL::Pharm::ScreeningProcessor.
CDPL::Chem::BasicMolecule
BasicMolecule.
Definition: BasicMolecule.hpp:54
CDPL::Pharm::FileScreeningHitCollector::getDataWriter
MolecularGraphWriter & getDataWriter() const
CDPL::Pharm::FileScreeningHitCollector::FileScreeningHitCollector
FileScreeningHitCollector(MolecularGraphWriter &writer)
VectorArray< Vector3D >
CDPL::Pharm::FileScreeningHitCollector::outputMoleculeConfIndexProperty
void outputMoleculeConfIndexProperty(bool output)
CDPL::Pharm::FileScreeningHitCollector::alignHitMolecule
void alignHitMolecule(bool align)
CDPL::Pharm::ScreeningProcessor::SearchHit
Definition: Pharm/ScreeningProcessor.hpp:72
CDPL::Pharm::FileScreeningHitCollector::outputDBNameProperty
void outputDBNameProperty(bool output)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::FileScreeningHitCollector::setDataWriter
void setDataWriter(MolecularGraphWriter &writer)
CDPL::Base::DataWriter< Chem::MolecularGraph >
CDPL::Pharm::FileScreeningHitCollector::outputDBMoleculeIndexProperty
void outputDBMoleculeIndexProperty(bool output)
BasicMolecule.hpp
Definition of the class CDPL::Chem::BasicMolecule.
CDPL::Pharm::FileScreeningHitCollector::operator()
bool operator()(const ScreeningProcessor::SearchHit &hit, double score)
CDPL::Pharm::FileScreeningHitCollector::outputScoreProperty
void outputScoreProperty(bool output)