BALL::GAMESSDatFile Class Reference
[Molecular structure file formats]

GAMESSDat file class. More...

#include <GAMESSDatFile.h>

Inheritance diagram for BALL::GAMESSDatFile:

[legend]

List of all members.

Classes
class	block
	Nested class for the data blocks of the GAMESSFile. More...
struct	State
	State of the parser. More...
Public Member Functions
Constructors and Destructors
	GAMESSDatFile ()
	Default constructor.
	GAMESSDatFile (const GAMESSDatFile &file) throw (Exception::FileNotFound)
	Copy constructor.
	GAMESSDatFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound)
	Detailed constructor.
virtual	~GAMESSDatFile ()
	Destructor.
Assignment.
const GAMESSDatFile &	operator= (const GAMESSDatFile &rhs) throw (Exception::FileNotFound)
	Assignment operator.
Reading and Writing of Kernel Datastructures
virtual bool	write (const Molecule &molecule) throw (File::CannotWrite)
	Write a molecule to a GAMESSDatFile.
virtual bool	write (const System &molecule) throw (File::CannotWrite)
	Write a system to a GAMESSDatFile.
virtual Molecule *	read () throw (Exception::ParseError)
	Read a Molecule from the GAMESSDatFile.
virtual bool	read (System &system) throw (Exception::ParseError)
	Read a System from the GAMESSDatFile.
Accessors
void	newMolecule ()
void	setMoleculeName (char *name)
void	insertAtom (char *element, float charge, float x, float y, float z)
void	insertBond (Index a1, Index a2)
void	inBlock (const char *blockname)
void	insertBlockedData (const char *key, const char *value)
void	insertBlockedData (const String &key, const String &value)
String &	getBlockedData (const String &block, const String &key)
const String &	getBlockedData (const String &block, const String &key) const
void	clearParameters ()
Static Public Attributes
static State	state
Protected Member Functions
virtual void	initRead_ ()
	Initialize internals for read.
Protected Attributes
Molecule *	molecule_
String	current_block_
StringHashMap< block >	blocks_
String	symmetry_group_

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Detailed Description

GAMESSDat file class.

This class enables BALL to read and write input and output .dat files for the GAMESS quantum chemistry application.

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Member Function Documentation

virtual void BALL::GAMESSDatFile::initRead_

(

)

[protected, virtual]

Initialize internals for read.

This method is called by the default implementation of read(System& system) . Its purpose is the initialization of internal members holding, for example, header information from the file. The default implementation provided is empty.

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSDatFile::read

(

System &

system

)

throw (Exception::ParseError) [virtual]

Read a System from the GAMESSDatFile.

If the GAMESS .dat - file contains additional lines apart from the molecule itself, they are stored in this class.

Reimplemented from BALL::GenericMolFile.

virtual Molecule* BALL::GAMESSDatFile::read

(

)

throw (Exception::ParseError) [virtual]

Read a Molecule from the GAMESSDatFile.

If the GAMESS .dat - file contains additional lines apart from the molecule itself, they are stored in this class.

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSDatFile::write

(

const System &

molecule

)

throw (File::CannotWrite) [virtual]

Write a system to a GAMESSDatFile.

If additional GAMESS - keywords are stored in this class, they will be written as well.

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSDatFile::write

(

const Molecule &

molecule

)

throw (File::CannotWrite) [virtual]

Write a molecule to a GAMESSDatFile.

If additional GAMESS - keywords are stored in this class, they will be written as well.

Reimplemented from BALL::GenericMolFile.