BALL::Bruker2DFile Class Reference
[NMR File Formats]

#include <BALL/FORMAT/bruker2DFile.h>

Inheritance diagram for BALL::Bruker2DFile:

List of all members.

Public Member Functions
	Bruker2DFile ()
	Bruker2DFile (const String &name, OpenMode open_mode=std::ios::in|std::ios::binary) throw (Exception::FileNotFound)
	Bruker2DFile (const Bruker2DFile &file) throw (Exception::FileNotFound)
virtual	~Bruker2DFile ()
void	read ()
void	read (const String &name)
const RegularData2D &	getData () const
	Return a reference to the spectrum.
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)
const Bruker2DFile &	operator= (const Bruker2DFile &file)
Protected Attributes
JCAMPFile	parsf1_
	These classes give access to the parameters used in aqcuiring the spectrum.
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_

---

Detailed Description

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

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Constructor & Destructor Documentation

BALL::Bruker2DFile::Bruker2DFile

(

)

Default constructor.

BALL::Bruker2DFile::Bruker2DFile	(	const String &	name,
		OpenMode	open_mode = std::ios::in|std::ios::binary
	)			throw (Exception::FileNotFound)

Constructor.

Parameters:

name

important: name of the Bruker-*directory*

BALL::Bruker2DFile::Bruker2DFile

(

const Bruker2DFile &

file

)

throw (Exception::FileNotFound)

Copy-Constructor.

virtual BALL::Bruker2DFile::~Bruker2DFile

(

)

[virtual]

Destructor.

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Member Function Documentation

RegularData2D& BALL::Bruker2DFile::getData

(

)

[inline]

const RegularData2D& BALL::Bruker2DFile::getData

(

)

const [inline]

Return a reference to the spectrum.

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.

const Bruker2DFile& BALL::Bruker2DFile::operator=

(

const Bruker2DFile &

file

)

void BALL::Bruker2DFile::read

(

const String &

name

)

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

void BALL::Bruker2DFile::read

(

)

Read a spectrum. 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.

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Member Data Documentation

double BALL::Bruker2DFile::bfreqf1_ [protected]

double BALL::Bruker2DFile::bfreqf2_ [protected]

RegularData2D BALL::Bruker2DFile::dat_ [protected]

Size BALL::Bruker2DFile::maxx_ [protected]

Size BALL::Bruker2DFile::maxy_ [protected]

Size BALL::Bruker2DFile::minx_ [protected]

Size BALL::Bruker2DFile::miny_ [protected]

JCAMPFile BALL::Bruker2DFile::parsf1_ [protected]

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

JCAMPFile BALL::Bruker2DFile::parsf2_ [protected]

double BALL::Bruker2DFile::soffsetf1_ [protected]

double BALL::Bruker2DFile::soffsetf2_ [protected]

RegularData2D BALL::Bruker2DFile::spectrum_ [protected]

Size BALL::Bruker2DFile::spointnumf1_ [protected]

Size BALL::Bruker2DFile::spointnumf2_ [protected]

double BALL::Bruker2DFile::swidthf1_ [protected]

double BALL::Bruker2DFile::swidthf2_ [protected]