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XYZFile.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_XYZFILE_H
#define BALL_FORMAT_XYZFILE_H
#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif
namespace BALL
{
class System;
class Molecule;
class AtomContainer;
class BALL_EXPORT XYZFile
: public GenericMolFile
{
public:
XYZFile();
XYZFile(const String& filename, File::OpenMode open_mode = std::ios::in);
virtual ~XYZFile();
virtual bool write(const AtomContainer& ac);
virtual bool write(const System& system);
virtual bool write(const Molecule& mol);
virtual bool read(System& system);
virtual Molecule* read();
const String& getComment() const { return comment_; }
private:
const XYZFile& operator = (const XYZFile& file);
String comment_;
};
} // namespace BALL
#endif // BALL_FORMAT_XYZFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::GenericMolFile::GenericMolFile
GenericMolFile()
BALL::Molecule
Definition molecule.h:31
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
BALL::XYZFile
Definition XYZFile.h:36
BALL::XYZFile::read
virtual Molecule * read()
BALL::XYZFile::write
virtual bool write(const Molecule &mol)
BALL::XYZFile::XYZFile
XYZFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::XYZFile::write
virtual bool write(const System &system)
BALL::XYZFile::~XYZFile
virtual ~XYZFile()
BALL::XYZFile::read
virtual bool read(System &system)
BALL::XYZFile::XYZFile
XYZFile()
BALL::XYZFile::getComment
const String & getComment() const
Definition XYZFile.h:90
BALL::XYZFile::write
virtual bool write(const AtomContainer &ac)
genericMolFile.h
BALL
Definition constants.h:13