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

GAMESSLog file class. More...

#include <GAMESSLogFile.h>

Inheritance diagram for BALL::GAMESSLogFile:

[legend]

List of all members.

Classes
struct	State
	State of the parser. More...
Public Member Functions
Constructors and Destructors
	GAMESSLogFile ()
	Default constructor.
	GAMESSLogFile (const GAMESSLogFile &file) throw (Exception::FileNotFound)
	Copy constructor.
	GAMESSLogFile (const String &filename, File::OpenMode open_mode=std::ios::in) throw (Exception::FileNotFound)
	Detailed constructor.
virtual	~GAMESSLogFile ()
	Destructor.
Assignment.
const GAMESSLogFile &	operator= (const GAMESSLogFile &rhs) throw (Exception::FileNotFound)
	Assignment operator.
Reading and Writing of Kernel Logastructures
virtual bool	write (const Molecule &molecule) throw (File::CannotWrite)
	Write a molecule to a GAMESSLogFile.
virtual bool	write (const System &molecule) throw (File::CannotWrite)
	Write a system to a GAMESSLogFile.
virtual Molecule *	read () throw (Exception::ParseError)
	Read a Molecule from the GAMESSLogFile.
virtual bool	read (System &system) throw (Exception::ParseError)
	Read a System from the GAMESSLogFile.
Accessors
void	newMolecule ()
void	setMoleculeName (char *name)
void	insertAtom (const String &element, float charge, float x, float y, float z)
void	insertBond (Index a1, Index a2)
void	clearBonds ()
void	setCurrentCharge (float charge)
void	setUnitConversionFactor (float factor)
void	addCoefficient (float coefficient)
void	initializeBasisSet ()
QMBasisSet &	getBasisSet ()
const QMBasisSet &	getBasisSet () const
void	addBasisOption (const String &key, const String &value)
String	getBasisOption (const String &key)
Public Attributes
Index	current_atom
Index	current_set
Index	current_coefficient_line
Size	basis_size
bool	molecule_already_defined
System *	system
	All of this stuff should not really be placed _here_.
Static Public Attributes
static State	state
Protected Member Functions
virtual void	initRead_ ()
	Initialize internals for read.
Protected Attributes
Molecule *	molecule_
float	factor_
splitValenceSet	qmbs_
StringHashMap< String >	basis_options_

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Detailed Description

GAMESSLog file class.

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

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Member Function Documentation

virtual void BALL::GAMESSLogFile::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::GAMESSLogFile::read

(

System &

system

)

throw (Exception::ParseError) [virtual]

Read a System from the GAMESSLogFile.

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

Reimplemented from BALL::GenericMolFile.

virtual Molecule* BALL::GAMESSLogFile::read

(

)

throw (Exception::ParseError) [virtual]

Read a Molecule from the GAMESSLogFile.

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

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSLogFile::write

(

const System &

molecule

)

throw (File::CannotWrite) [virtual]

Write a system to a GAMESSLogFile.

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

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSLogFile::write

(

const Molecule &

molecule

)

throw (File::CannotWrite) [virtual]

Write a molecule to a GAMESSLogFile.

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

Reimplemented from BALL::GenericMolFile.

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Member Data Documentation

System* BALL::GAMESSLogFile::system

All of this stuff should not really be placed _here_.

.. we need a data structure for QM data sets that stores all the stuff here.