#include <BALL/FORMAT/bruker2DFile.h>

Inheritance diagram for BALL::Bruker2DFile:

Public Member Functions
	Bruker2DFile ()

	Bruker2DFile (const String &name, OpenMode open_mode=std::ios::in\|std::ios::binary)

virtual	~Bruker2DFile ()

void	read ()

void	read (const String &name)

const RegularData2D &	getData () const
	Return a reference to the spectrum. More...

RegularData2D &	getData ()

std::list< std::pair< int, int > >	getPeakList () const

std::pair< double, double >	getShift (Position x, Position y)

std::pair< Position, Position >	getPosition (double x, double y)

void	setShiftRange (double offsetf1, double offsetf2, double swidthf1, double swidthf2, double bfreqf1, double bfreqf2, double spointnumf1, double spointnumf2)

Public Member Functions inherited from BALL::File
	File ()

	File (const String &name, OpenMode open_mode=std::ios::in)

virtual	~File ()

virtual void	clear ()

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

Protected Attributes
JCAMPFile	parsf1_
	These classes give access to the parameters used in aqcuiring the spectrum. More...

JCAMPFile	parsf2_

Size	minx_

Size	maxx_

Size	miny_

Size	maxy_

RegularData2D	dat_

double	soffsetf1_

double	soffsetf2_

double	swidthf1_

double	swidthf2_

double	bfreqf1_

double	bfreqf2_

Size	spointnumf1_

Size	spointnumf2_

RegularData2D	spectrum_

Protected Attributes inherited from BALL::File
String	name_

String	original_name_

OpenMode	open_mode_

bool	is_open_

bool	is_temporary_

Additional Inherited Members
Public Types inherited from BALL::File
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 Public Member Functions inherited from BALL::File
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 Public Attributes inherited from BALL::File
static const OpenMode	MODE_IN
	Open for input (default) More...

static const OpenMode	MODE_OUT
	Open for output. More...

static const OpenMode	MODE_APP
	Append. Seek to end before each write operation. More...

static const OpenMode	MODE_BINARY
	Binary mode. More...

static const OpenMode	MODE_ATE
	Seek to end directly after opening. More...

static const OpenMode	MODE_TRUNC
	Truncate an existing file. More...

static const String	TRANSFORMATION_EXEC_PREFIX
	Prefix for filenames that are created through the execution of commands "exec:". More...

static const String	TRANSFORMATION_FILE_PREFIX
	Prefix for files (to mimick URL-like behavior) "file:". More...

static const String	TRANSFORMATION_FTP_PREFIX
	Prefix for FTP-transfers "ftp://". More...

static const String	TRANSFORMATION_HTTP_PREFIX
	Prefix for HTTP-transfer "http://". More...

Static Protected Attributes inherited from BALL::File
static HashSet< String >	created_temp_filenames_

static TransformationManager	transformation_manager_

static Size	transformation_methods_

Detailed Description

Bruker 2D spectrum format. A class for reading Bruker two-dimensional NMR spectra.

Definition at line 24 of file bruker2DFile.h.

Constructor & Destructor Documentation

BALL::Bruker2DFile::Bruker2DFile ( )

Default constructor.

BALL::Bruker2DFile::Bruker2DFile	(	const String &	name,
		OpenMode	open_mode = `std::ios::in\|std::ios::binary`
	)

Constructor.

Parameters

name	important: name of the Bruker-directory

Exceptions

Exception::FileNotFound if the file could not be opened

virtual BALL::Bruker2DFile::~Bruker2DFile ( )

virtual

Destructor.

Member Function Documentation

const RegularData2D& BALL::Bruker2DFile::getData ( ) const

inline

Return a reference to the spectrum.

Definition at line 54 of file bruker2DFile.h.

RegularData2D& BALL::Bruker2DFile::getData ( )

inline

Definition at line 56 of file bruker2DFile.h.

std::list<std::pair<int, int> > BALL::Bruker2DFile::getPeakList ( ) const

Returns a list of peaks found in the spectrum.

std::pair<Position, Position> BALL::Bruker2DFile::getPosition	(	double	x,
		double	y
	)

Returns the coordinates of a point in the original data next to the given coordinates.

std::pair<double, double> BALL::Bruker2DFile::getShift	(	Position	x,
		Position	y
	)

Returns the shift corresponding to a position in the bitmap.

void BALL::Bruker2DFile::read ( )

Read a spectrum. It will be stored in spectrum_;

void BALL::Bruker2DFile::read ( const String & name )

Read a spectrum from "name". It will be stored in spectrum_;

void BALL::Bruker2DFile::setShiftRange	(	double	offsetf1,
		double	offsetf2,
		double	swidthf1,
		double	swidthf2,
		double	bfreqf1,
		double	bfreqf2,
		double	spointnumf1,
		double	spointnumf2
	)

Set the parameters needed for conversion index<->shift.

Member Data Documentation

double BALL::Bruker2DFile::bfreqf1_

protected

Definition at line 94 of file bruker2DFile.h.

double BALL::Bruker2DFile::bfreqf2_

protected

Definition at line 95 of file bruker2DFile.h.

RegularData2D BALL::Bruker2DFile::dat_

protected

Definition at line 89 of file bruker2DFile.h.

Size BALL::Bruker2DFile::maxx_

protected

Definition at line 84 of file bruker2DFile.h.

Size BALL::Bruker2DFile::maxy_

protected

Definition at line 86 of file bruker2DFile.h.

Size BALL::Bruker2DFile::minx_

protected

Definition at line 83 of file bruker2DFile.h.

Size BALL::Bruker2DFile::miny_

protected

Definition at line 85 of file bruker2DFile.h.

JCAMPFile BALL::Bruker2DFile::parsf1_

protected

These classes give access to the parameters used in aqcuiring the spectrum.

Definition at line 80 of file bruker2DFile.h.

JCAMPFile BALL::Bruker2DFile::parsf2_

protected

Definition at line 81 of file bruker2DFile.h.

double BALL::Bruker2DFile::soffsetf1_

protected

Definition at line 90 of file bruker2DFile.h.

double BALL::Bruker2DFile::soffsetf2_

protected

Definition at line 91 of file bruker2DFile.h.

RegularData2D BALL::Bruker2DFile::spectrum_

protected

Definition at line 98 of file bruker2DFile.h.

Size BALL::Bruker2DFile::spointnumf1_

protected

Definition at line 96 of file bruker2DFile.h.

Size BALL::Bruker2DFile::spointnumf2_

protected

Definition at line 97 of file bruker2DFile.h.

double BALL::Bruker2DFile::swidthf1_

protected

Definition at line 92 of file bruker2DFile.h.

double BALL::Bruker2DFile::swidthf2_

protected

Definition at line 93 of file bruker2DFile.h.

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation