Chemical Data Processing Library C++ API - Version 1.1.1
PSDMoleculeReader.hpp
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1 /*
2  * PSDMoleculeReader.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_PSDMOLECULEREADER_HPP
30 #define CDPL_PHARM_PSDMOLECULEREADER_HPP
31 
32 #include <string>
33 #include <iosfwd>
34 
35 #include "CDPL/Pharm/APIPrefix.hpp"
37 #include "CDPL/Base/DataReader.hpp"
38 
39 
40 namespace CDPL
41 {
42 
43  namespace Chem
44  {
45 
46  class Molecule;
47  }
48 
49  namespace Pharm
50  {
51 
55  class CDPL_PHARM_API PSDMoleculeReader : public Base::DataReader<Chem::Molecule>
56  {
57 
58  public:
64  PSDMoleculeReader(std::istream& is);
65 
71  PSDMoleculeReader(const std::string& file_name);
72 
74 
75  PSDMoleculeReader& read(Chem::Molecule& mol, bool overwrite = true);
76 
77  PSDMoleculeReader& read(std::size_t idx, Chem::Molecule& mol, bool overwrite = true);
78 
80 
81  bool hasMoreData();
82 
83  std::size_t getRecordIndex() const;
84  void setRecordIndex(std::size_t idx);
85 
86  std::size_t getNumRecords();
87 
88  operator const void*() const;
89  bool operator!() const;
90 
91  private:
92  PSDScreeningDBAccessor accessor;
93  std::size_t recordIndex;
94  std::size_t numRecords;
95  bool state;
96  };
97  } // namespace Pharm
98 } // namespace CDPL
99 
100 #endif // CDPL_PHARM_PSDMOLECULEREADER_HPP
APIPrefix.hpp
Definition of the preprocessor macro CDPL_PHARM_API.
CDPL_PHARM_API
#define CDPL_PHARM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::Pharm::PSDMoleculeReader::setRecordIndex
void setRecordIndex(std::size_t idx)
Sets the index of the current data record to idx.
DataReader.hpp
Definition of the class CDPL::Base::DataReader.
CDPL::Pharm::PSDMoleculeReader::hasMoreData
bool hasMoreData()
Tells if there are any data records left to read.
CDPL::Pharm::PSDMoleculeReader
A reader for molecule data in the PSD-format of the CDPL.
Definition: PSDMoleculeReader.hpp:56
CDPL::Chem::Molecule
Molecule.
Definition: Molecule.hpp:49
CDPL::Pharm::PSDMoleculeReader::operator!
bool operator!() const
CDPL::Pharm::PSDMoleculeReader::PSDMoleculeReader
PSDMoleculeReader(const std::string &file_name)
Constructs a PSDMoleculeReader instance that will read the molecule data from the input file file_nam...
CDPL::Pharm::PSDScreeningDBAccessor
A class for accessing pharmacophore screening databases in the built-in optimized format.
Definition: PSDScreeningDBAccessor.hpp:50
CDPL::Base::DataReader
An interface for reading data objects of a given type from an arbitrary data source.
Definition: DataReader.hpp:73
PSDScreeningDBAccessor.hpp
Definition of the class CDPL::Pharm::PSDScreeningDBAccessor.
CDPL::Pharm::PSDMoleculeReader::skip
PSDMoleculeReader & skip()
Skips the data record at the current record index.
CDPL::Pharm::PSDMoleculeReader::getRecordIndex
std::size_t getRecordIndex() const
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::Pharm::PSDMoleculeReader::read
PSDMoleculeReader & read(Chem::Molecule &mol, bool overwrite=true)
Reads the data record at the current record index and stores the read data in obj.
CDPL::Pharm::PSDMoleculeReader::~PSDMoleculeReader
~PSDMoleculeReader()
CDPL::Pharm::PSDMoleculeReader::PSDMoleculeReader
PSDMoleculeReader(std::istream &is)
Constructs a PSDMoleculeReader instance that will read the molecule data from the input stream is.
CDPL::Pharm::PSDMoleculeReader::getNumRecords
std::size_t getNumRecords()
Returns the total number of available data records.
CDPL::Pharm::PSDMoleculeReader::read
PSDMoleculeReader & read(std::size_t idx, Chem::Molecule &mol, bool overwrite=true)
Reads the data record at index idx and stores the read data in obj.