BALL  1.5.0
SDFile.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 
5 #ifndef BALL_FORMAT_SDFILE_H
6 #define BALL_FORMAT_SDFILE_H
7 
8 #ifndef BALL_FORMAT_MOLFILE_H
9 # include <BALL/FORMAT/MOLFile.h>
10 #endif
11 
12 namespace BALL
13 {
23  : public MOLFile
24  {
25  public:
26 
30 
33  SDFile();
34 
38  SDFile(const String& filename, File::OpenMode open_mode = std::ios::in);
39 
41  virtual ~SDFile();
42 
44 
48 
55  virtual bool write(const System& system);
56 
60  virtual bool write(const Molecule& molecule);
61 
65  virtual bool read(System& system);
66 
70  virtual Molecule* read();
71 
78 
89  void disableAtoms();
90 
94  void enableAtoms();
95 
97  const SDFile& operator = (const SDFile& file);
98 
100 
101  protected:
102 
107  void readPropertyBlock_(Molecule& molecule);
108 
113  void writePropertyBlock_(const Molecule& molecule);
114 
118  };
119 } // namespace BALL
120 
121 #endif // BALL_FORMAT_SDFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::SDFile::SDFile
SDFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::SDFile::writePropertyBlock_
void writePropertyBlock_(const Molecule &molecule)
BALL::SDFile::countMolecules
Size countMolecules()
BALL::SDFile
Definition: SDFile.h:24
BALL::Molecule
Definition: molecule.h:31
BALL::System
Definition: KERNEL/system.h:40
BALL::SDFile::read
virtual Molecule * read()
BALL::SDFile::disableAtoms
void disableAtoms()
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL::SDFile::readPropertyBlock_
void readPropertyBlock_(Molecule &molecule)
BALL::SDFile::write
virtual bool write(const Molecule &molecule)
BALL::SDFile::~SDFile
virtual ~SDFile()
Destructor.
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition: file.h:165
BALL::SDFile::read
virtual bool read(System &system)
BALL_SIZE_TYPE
MOLFile.h
BALL::MOLFile
Definition: MOLFile.h:29
BALL::SDFile::SDFile
SDFile()
BALL::SDFile::write
virtual bool write(const System &system)
BALL::SDFile::enableAtoms
void enableAtoms()
BALL::SDFile::read_atoms_
bool read_atoms_
Definition: SDFile.h:117