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SDFile.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_SDFILE_H
#define BALL_FORMAT_SDFILE_H
#ifndef BALL_FORMAT_MOLFILE_H
# include <BALL/FORMAT/MOLFile.h>
#endif
namespace BALL
{
class BALL_EXPORT SDFile
: public MOLFile
{
public:
SDFile();
SDFile(const String& filename, File::OpenMode open_mode = std::ios::in);
virtual ~SDFile();
virtual bool write(const System& system);
virtual bool write(const Molecule& molecule);
virtual bool read(System& system);
virtual Molecule* read();
Size countMolecules();
void disableAtoms();
void enableAtoms();
const SDFile& operator = (const SDFile& file);
protected:
void readPropertyBlock_(Molecule& molecule);
void writePropertyBlock_(const Molecule& molecule);
bool read_atoms_;
};
} // namespace BALL
#endif // BALL_FORMAT_SDFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
MOLFile.h
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::MOLFile::MOLFile
MOLFile()
BALL::Molecule
Definition molecule.h:31
BALL::SDFile::SDFile
SDFile()
BALL::SDFile::writePropertyBlock_
void writePropertyBlock_(const Molecule &molecule)
BALL::SDFile::countMolecules
Size countMolecules()
BALL::SDFile::read
virtual bool read(System &system)
BALL::SDFile::readPropertyBlock_
void readPropertyBlock_(Molecule &molecule)
BALL::SDFile::read_atoms_
bool read_atoms_
Definition SDFile.h:117
BALL::SDFile::disableAtoms
void disableAtoms()
BALL::SDFile::~SDFile
virtual ~SDFile()
Destructor.
BALL::SDFile::SDFile
SDFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::SDFile::read
virtual Molecule * read()
BALL::SDFile::write
virtual bool write(const Molecule &molecule)
BALL::SDFile::enableAtoms
void enableAtoms()
BALL::SDFile::write
virtual bool write(const System &system)
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114