GAMESSDatFile Class Reference
[Molecular structure file formats]

GAMESSDat file class. More...

#include <GAMESSDatFile.h>

Inheritance diagram for GAMESSDatFile:

List of all members.

Public Member Functions
Constructors and Destructors
	GAMESSDatFile () throw ()
	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 () throw ()
	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 () throw ()
void	setMoleculeName (char *name) throw ()
void	insertAtom (char *element, float charge, float x, float y, float z) throw ()
void	insertBond (Index a1, Index a2) throw ()
void	inBlock (const char *blockname) throw ()
void	insertBlockedData (const char *key, const char *value) throw ()
void	insertBlockedData (const String &key, const String &value) throw ()
String &	getBlockedData (const String &block, const String &key) throw ()
const String &	getBlockedData (const String &block, const String &key) const throw ()
void	clearParameters () throw ()
Static Public Attributes
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 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 GenericMolFile.

const GAMESSDatFile& GAMESSDatFile::operator= (  const GAMESSDatFile &  rhs  )  throw (Exception::FileNotFound)

Assignment operator.

virtual bool 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 GenericMolFile.

virtual Molecule* 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 GenericMolFile.

virtual bool 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 GenericMolFile.

virtual bool 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 GenericMolFile.