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KCFFile.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_KCFFILE_H
#define BALL_FORMAT_KCFFILE_H
#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif
#ifndef BALL_MATHS_VECTOR3_H
# include <BALL/MATHS/vector3.h>
#endif
namespace BALL
{
class System;
class Atom;
class Molecule;
class BALL_EXPORT KCFFile
: public GenericMolFile
{
public:
static const char* ENTRY_TAG;
static const char* NODE_TAG;
static const char* EDGE_TAG;
static const char* DELIMITER_TAG;
static const char* CONTINUED_LINE;
typedef HashMap<const Atom*, Position> AtomIndexMap;
typedef HashMap<Position, Atom*> IndexAtomMap;
KCFFile();
KCFFile(const String& filename, File::OpenMode open_mode = std::ios::in);
virtual ~KCFFile();
virtual bool write(const Molecule& molecule);
virtual bool write(const System& system);
virtual bool read(System& system);
virtual Molecule* read();
const KCFFile& operator = (const KCFFile& file);
protected:
bool readENTRY_(Molecule& mol);
bool readNODE_(Molecule& mol, IndexAtomMap& index_to_atom);
bool readEDGE_(IndexAtomMap& index_to_atom);
bool readDELIMITER_();
};
} // namespace BALL
#endif // BALL_FORMAT_KCFFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Atom
Definition atom.h:90
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::GenericMolFile::GenericMolFile
GenericMolFile()
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions).
Definition hashMap.h:74
BALL::KCFFile::readDELIMITER_
bool readDELIMITER_()
BALL::KCFFile::DELIMITER_TAG
static const char * DELIMITER_TAG
Definition KCFFile.h:37
BALL::KCFFile::KCFFile
KCFFile()
BALL::KCFFile::readNODE_
bool readNODE_(Molecule &mol, IndexAtomMap &index_to_atom)
BALL::KCFFile::readEDGE_
bool readEDGE_(IndexAtomMap &index_to_atom)
BALL::KCFFile::CONTINUED_LINE
static const char * CONTINUED_LINE
Definition KCFFile.h:38
BALL::KCFFile::ENTRY_TAG
static const char * ENTRY_TAG
Definition KCFFile.h:34
BALL::KCFFile::KCFFile
KCFFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::KCFFile::write
virtual bool write(const Molecule &molecule)
BALL::KCFFile::AtomIndexMap
HashMap< const Atom *, Position > AtomIndexMap
Definition KCFFile.h:43
BALL::KCFFile::IndexAtomMap
HashMap< Position, Atom * > IndexAtomMap
Definition KCFFile.h:44
BALL::KCFFile::NODE_TAG
static const char * NODE_TAG
Definition KCFFile.h:35
BALL::KCFFile::write
virtual bool write(const System &system)
BALL::KCFFile::read
virtual Molecule * read()
BALL::KCFFile::read
virtual bool read(System &system)
BALL::KCFFile::~KCFFile
virtual ~KCFFile()
BALL::KCFFile::readENTRY_
bool readENTRY_(Molecule &mol)
BALL::KCFFile::EDGE_TAG
static const char * EDGE_TAG
Definition KCFFile.h:36
BALL::Molecule
Definition molecule.h:31
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
genericMolFile.h
BALL
Definition constants.h:13
vector3.h