|
|
| GAMESSLogFile () |
|
| GAMESSLogFile (const GAMESSLogFile &file) |
|
| GAMESSLogFile (const String &filename, File::OpenMode open_mode=std::ios::in) |
|
virtual | ~GAMESSLogFile () |
|
|
const GAMESSLogFile & | operator= (const GAMESSLogFile &rhs) |
|
|
virtual bool | write (const Molecule &molecule) |
|
virtual bool | write (const System &molecule) |
|
virtual Molecule * | read () |
|
virtual bool | read (System &system) |
|
|
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) |
|
| GenericMolFile () |
|
| GenericMolFile (const String &filename, File::OpenMode open_mode=std::ios::in) |
|
virtual | ~GenericMolFile () |
|
const GenericMolFile & | operator= (const GenericMolFile &rhs) |
|
virtual GenericMolFile & | operator>> (System &system) |
|
virtual GenericMolFile & | operator<< (const System &system) |
|
virtual GenericMolFile & | operator>> (Molecule &molecule) |
|
virtual GenericMolFile & | operator<< (const Molecule &molecule) |
|
| LineBasedFile () |
| Default constructor. More...
|
|
| LineBasedFile (const String &filename, File::OpenMode open_mode=std::ios::in, bool trim_whitespaces=false) |
|
void | clear () |
|
bool | operator== (const LineBasedFile &f) |
|
bool | operator!= (const LineBasedFile &f) |
|
const LineBasedFile & | operator= (const LineBasedFile &file) |
|
Position | getLineNumber () const |
| Get the last line number in the file. More...
|
|
const String & | getLine () const |
| Return the current line. More...
|
|
String & | getLine () |
| Return the current line. More...
|
|
bool | readLine () |
|
bool | skipLines (Size number=1) |
|
bool | search (const String &text, bool return_to_start=false) |
|
bool | search (const String &text, const String &stop, bool return_to_start=false) |
|
bool | gotoLine (Position line_number) |
|
void | rewind () |
|
void | test (const char *file, int line, bool condition, const String &msg) const |
|
String | getField (Index pos=0, const String "es="", const String &delimiters=String::CHARACTER_CLASS__WHITESPACE) const |
|
bool | startsWith (const String &text) const |
| Test if the current line starts with text. More...
|
|
bool | has (const String &text) const |
| Return true if the current line contains text. More...
|
|
Index | switchString (const std::vector< String > &data) const |
|
bool | parseColumnFormat (const char *format, Position index, Size length, void *arg) |
|
void | enableTrimWhitespaces (bool state) |
| Set wheter leading and trailing whitespaces in lines shall be removed. More...
|
|
bool | trimWhiteSpacesEnabled () const |
|
| File () |
|
| File (const String &name, OpenMode open_mode=std::ios::in) |
|
virtual | ~File () |
|
bool | isValid () const |
|
bool | open (const String &name, File::OpenMode open_mode=std::ios::in) |
|
bool | reopen () |
|
bool | reopen (File::OpenMode open_mode) |
|
void | close () |
|
const String & | getName () const |
|
void | setName (const String &name) |
|
const String & | getOriginalName () const |
|
Size | getSize () |
|
File::OpenMode | getOpenMode () const |
|
Type | getType (bool trace_link) const |
|
bool | copyTo (const String &destination_name, Size buffer_size=4096) |
|
bool | moveTo (const String &destination_name) |
|
bool | remove () |
|
bool | renameTo (const String &new_path) |
|
bool | truncate (Size size=0) |
|
std::fstream & | getFileStream () |
|
TransformationManager & | getTransformationManager () |
|
const TransformationManager & | getTransformationManager () const |
|
bool | operator== (const File &file) const |
|
bool | operator!= (const File &file) const |
|
bool | isOpen () const |
|
bool | isClosed () const |
|
bool | isAccessible () const |
|
bool | isCanonized () const |
|
bool | isReadable () const |
|
bool | isWritable () const |
|
bool | isExecutable () const |
|
|
typedef std::ios::openmode | OpenMode |
|
enum | Transformation { TRANSFORMATION__EXEC = 1,
TRANSFORMATION__FILTER = 2,
TRANSFORMATION__URL = 3
} |
|
enum | Type {
TYPE__UNKNOWN = 0,
TYPE__DIRECTORY = 1,
TYPE__CHAR_SPECIAL_FILE = 2,
TYPE__BLOCK_SPECIAL_FILE = 3,
TYPE__REGULAR_FILE = 4,
TYPE__SYMBOLIC_LINK = 5,
TYPE__SOCKET = 6,
TYPE__FIFO_SPECIAL_FILE = 7
} |
|
static Size | getSize (String name) |
|
static Type | getType (String name, bool trace_link) |
|
static bool | copy (String source_name, String destination_name, Size buffer_size=4096) |
|
static bool | move (const String &source_name, const String &destination_name) |
|
static bool | remove (String name) |
|
static bool | rename (String old_path, String new_path) |
|
static bool | truncate (String path, Size size=0) |
|
static bool | createTemporaryFilename (String &temporary, const String &suffix=".TMP") |
|
static void | enableTransformation (Transformation transformation) |
|
static void | disableTransformation (Transformation transformation) |
|
static bool | isTransformationEnabled (Transformation transformation) |
|
static void | registerTransformation (const String &pattern, const String &exec) |
|
static void | unregisterTransformation (const String &pattern) |
|
static bool | isAccessible (String name) |
|
static bool | isReadable (String name) |
|
static bool | isWritable (String name) |
|
static bool | isExecutable (String name) |
|
static HashSet< String > | created_temp_filenames_ |
|
static TransformationManager | transformation_manager_ |
|
static Size | transformation_methods_ |
|
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.