#include <BALL/FORMAT/GAMESSLogFile.h>
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 GAMESSLogFile & | operator= (const GAMESSLogFile &rhs) |
Reading and Writing of Kernel Logastructures | |
virtual bool | write (const Molecule &molecule) |
virtual bool | write (const System &molecule) |
virtual Molecule * | read () |
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 |
System * | system |
Static Public Attributes | |
static State | state |
Protected Member Functions | |
virtual void | initRead_ () |
Protected Attributes | |
Molecule * | molecule_ |
float | factor_ |
splitValenceSet | qmbs_ |
StringHashMap< String > | basis_options_ |
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.
BALL::GAMESSLogFile::GAMESSLogFile | ( | ) |
Default constructor
BALL::GAMESSLogFile::GAMESSLogFile | ( | const GAMESSLogFile & | file | ) |
Copy constructor
Exception::FileNotFound | if the file could not be opened |
BALL::GAMESSLogFile::GAMESSLogFile | ( | const String & | filename, | |
File::OpenMode | open_mode = std::ios::in | |||
) |
Detailed constructor
Exception::FileNotFound | if the file could not be opened |
virtual BALL::GAMESSLogFile::~GAMESSLogFile | ( | ) | [virtual] |
Destructor
void BALL::GAMESSLogFile::addCoefficient | ( | float | coefficient | ) |
void BALL::GAMESSLogFile::clearBonds | ( | ) |
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::newMolecule | ( | ) |
const GAMESSLogFile& BALL::GAMESSLogFile::operator= | ( | const GAMESSLogFile & | rhs | ) |
Assignment operator.
Exception::FileNotFound | if the file could not be opened |
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.
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.
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 | ) |
Write a system to a GAMESSLogFile. If additional GAMESS - keywords are stored in this class, they will be written as well.
File::CannotWrite | if writing to the file failed |
Reimplemented from BALL::GenericMolFile.
Write a molecule to a GAMESSLogFile. If additional GAMESS - keywords are stored in this class, they will be written as well.
File::CannotWrite | if writing to the file failed |
Reimplemented from BALL::GenericMolFile.
StringHashMap<String> BALL::GAMESSLogFile::basis_options_ [protected] |
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.
float BALL::GAMESSLogFile::factor_ [protected] |
Definition at line 156 of file GAMESSLogFile.h.
Molecule* BALL::GAMESSLogFile::molecule_ [protected] |
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.
State BALL::GAMESSLogFile::state [static] |
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.