BALL
1.4.1
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#include <BALL/FORMAT/GAMESSDatFile.h>
Classes | |
class | block |
struct | State |
Public Member Functions | |
Constructors and Destructors | |
GAMESSDatFile () | |
GAMESSDatFile (const String &filename, File::OpenMode open_mode=std::ios::in) | |
virtual | ~GAMESSDatFile () |
Assignment. | |
const GAMESSDatFile & | operator= (const GAMESSDatFile &rhs) |
Reading and Writing of Kernel Datastructures | |
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 (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_ () |
Protected Attributes | |
Molecule * | molecule_ |
String | current_block_ |
StringHashMap< block > | blocks_ |
String | symmetry_group_ |
GAMESSDat file class. This class enables BALL to read and write input and output .dat files for the GAMESS quantum chemistry application.
Definition at line 23 of file GAMESSDatFile.h.
Default constructor
BALL::GAMESSDatFile::GAMESSDatFile | ( | const String & | filename, |
File::OpenMode | open_mode = std::ios::in |
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) |
Detailed constructor
Exception::FileNotFound | if the file could not be opened |
virtual BALL::GAMESSDatFile::~GAMESSDatFile | ( | ) | [virtual] |
Destructor
void BALL::GAMESSDatFile::clearParameters | ( | ) |
String& BALL::GAMESSDatFile::getBlockedData | ( | const String & | block, |
const String & | key | ||
) |
const String& BALL::GAMESSDatFile::getBlockedData | ( | const String & | block, |
const String & | key | ||
) | const |
void BALL::GAMESSDatFile::inBlock | ( | const char * | blockname | ) |
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.
void BALL::GAMESSDatFile::insertAtom | ( | char * | element, |
float | charge, | ||
float | x, | ||
float | y, | ||
float | z | ||
) |
void BALL::GAMESSDatFile::insertBlockedData | ( | const char * | key, |
const char * | value | ||
) |
void BALL::GAMESSDatFile::insertBlockedData | ( | const String & | key, |
const String & | value | ||
) |
void BALL::GAMESSDatFile::insertBond | ( | Index | a1, |
Index | a2 | ||
) |
void BALL::GAMESSDatFile::newMolecule | ( | ) |
const GAMESSDatFile& BALL::GAMESSDatFile::operator= | ( | const GAMESSDatFile & | rhs | ) |
Assignment operator. Create a new object pointing to the same filename.
Exception::FileNotFound | if the file could not be opened |
virtual Molecule* BALL::GAMESSDatFile::read | ( | ) | [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.
Exception::ParseError | if a syntax error was encountered |
Reimplemented from BALL::GenericMolFile.
virtual bool BALL::GAMESSDatFile::read | ( | System & | system | ) | [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.
Exception::ParseError | if a syntax error was encountered |
Reimplemented from BALL::GenericMolFile.
void BALL::GAMESSDatFile::setMoleculeName | ( | char * | name | ) |
virtual bool BALL::GAMESSDatFile::write | ( | const Molecule & | molecule | ) | [virtual] |
Write a molecule to a GAMESSDatFile. 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.
virtual bool BALL::GAMESSDatFile::write | ( | const System & | molecule | ) | [virtual] |
Write a system to a GAMESSDatFile. 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<block> BALL::GAMESSDatFile::blocks_ [protected] |
Definition at line 143 of file GAMESSDatFile.h.
String BALL::GAMESSDatFile::current_block_ [protected] |
Definition at line 142 of file GAMESSDatFile.h.
Molecule* BALL::GAMESSDatFile::molecule_ [protected] |
Definition at line 140 of file GAMESSDatFile.h.
State BALL::GAMESSDatFile::state [static] |
Definition at line 135 of file GAMESSDatFile.h.
String BALL::GAMESSDatFile::symmetry_group_ [protected] |
Definition at line 144 of file GAMESSDatFile.h.