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

#include <BALL/FORMAT/GAMESSLogFile.h>

Inheritance diagram for BALL::GAMESSLogFile:
Inheritance graph
[legend]

List of all members.

Classes

struct  State

Public Member Functions

Constructors and Destructors

 GAMESSLogFile ()
 GAMESSLogFile (const GAMESSLogFile &file)
 GAMESSLogFile (const String &filename, File::OpenMode open_mode=std::ios::in)
virtual ~GAMESSLogFile ()
Assignment.

const GAMESSLogFileoperator= (const GAMESSLogFile &rhs)
Reading and Writing of Kernel Logastructures

virtual bool write (const Molecule &molecule)
virtual bool write (const System &molecule)
virtual Moleculeread ()
virtual bool read (System &system)
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
Systemsystem

Static Public Attributes

static State state

Protected Member Functions

virtual void initRead_ ()

Protected Attributes

Moleculemolecule_
float factor_
splitValenceSet qmbs_
StringHashMap< Stringbasis_options_

Detailed Description

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

Definition at line 28 of file GAMESSLogFile.h.


Constructor & Destructor Documentation

BALL::GAMESSLogFile::GAMESSLogFile (  ) 

Default constructor

BALL::GAMESSLogFile::GAMESSLogFile ( const GAMESSLogFile file  ) 

Copy constructor

Exceptions:
Exception::FileNotFound if the file could not be opened
BALL::GAMESSLogFile::GAMESSLogFile ( const String filename,
File::OpenMode  open_mode = std::ios::in 
)

Detailed constructor

Exceptions:
Exception::FileNotFound if the file could not be opened
virtual BALL::GAMESSLogFile::~GAMESSLogFile (  )  [virtual]

Destructor


Member Function Documentation

void BALL::GAMESSLogFile::addBasisOption ( const String key,
const String value 
)
void BALL::GAMESSLogFile::addCoefficient ( float  coefficient  ) 
void BALL::GAMESSLogFile::clearBonds (  ) 
String BALL::GAMESSLogFile::getBasisOption ( const String key  ) 
const QMBasisSet& BALL::GAMESSLogFile::getBasisSet (  )  const
QMBasisSet& BALL::GAMESSLogFile::getBasisSet (  ) 
void BALL::GAMESSLogFile::initializeBasisSet (  ) 
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.

void BALL::GAMESSLogFile::insertAtom ( const String element,
float  charge,
float  x,
float  y,
float  z 
)
void BALL::GAMESSLogFile::insertBond ( Index  a1,
Index  a2 
)
void BALL::GAMESSLogFile::newMolecule (  ) 
const GAMESSLogFile& BALL::GAMESSLogFile::operator= ( const GAMESSLogFile rhs  ) 

Assignment operator.

Exceptions:
Exception::FileNotFound if the file could not be opened
virtual bool BALL::GAMESSLogFile::read ( System system  )  [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.

Exceptions:
Exception::ParseError if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

virtual Molecule* BALL::GAMESSLogFile::read (  )  [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.

Exceptions:
Exception::ParseError if a syntax error was encountered

Reimplemented from BALL::GenericMolFile.

void BALL::GAMESSLogFile::setCurrentCharge ( float  charge  ) 
void BALL::GAMESSLogFile::setMoleculeName ( char *  name  ) 
void BALL::GAMESSLogFile::setUnitConversionFactor ( float  factor  ) 
virtual bool BALL::GAMESSLogFile::write ( const System molecule  )  [virtual]

Write a system to a GAMESSLogFile. If additional GAMESS - keywords are stored in this class, they will be written as well.

Exceptions:
File::CannotWrite if writing to the file failed

Reimplemented from BALL::GenericMolFile.

virtual bool BALL::GAMESSLogFile::write ( const Molecule molecule  )  [virtual]

Write a molecule to a GAMESSLogFile. If additional GAMESS - keywords are stored in this class, they will be written as well.

Exceptions:
File::CannotWrite if writing to the file failed

Reimplemented from BALL::GenericMolFile.


Member Data Documentation

Definition at line 160 of file GAMESSLogFile.h.

Definition at line 143 of file GAMESSLogFile.h.

Definition at line 140 of file GAMESSLogFile.h.

Definition at line 142 of file GAMESSLogFile.h.

Definition at line 141 of file GAMESSLogFile.h.

Definition at line 156 of file GAMESSLogFile.h.

Definition at line 155 of file GAMESSLogFile.h.

Definition at line 144 of file GAMESSLogFile.h.

splitValenceSet BALL::GAMESSLogFile::qmbs_ [protected]

Definition at line 158 of file GAMESSLogFile.h.

Definition at line 139 of file GAMESSLogFile.h.

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.

Definition at line 150 of file GAMESSLogFile.h.

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