Bruker2DFile Class Reference
[NMR File Formats]

Bruker 2D spectrum format. More...

#include <bruker2DFile.h>

Inheritance diagram for Bruker2DFile:

List of all members.

Public Member Functions
	Bruker2DFile ()
	Default constructor.
	Bruker2DFile (const String &name, OpenMode open_mode=std::ios::in|std::ios::binary) throw (Exception::FileNotFound)
	Constructor.
	Bruker2DFile (const Bruker2DFile &file) throw (Exception::FileNotFound)
	Copy-Constructor.
virtual	~Bruker2DFile () throw ()
	Destructor.
void	read ()
	Read a spectrum.
void	read (const String &name)
	Read a spectrum from "name".
const RegularData2D &	getData () const
	Return a reference to the spectrum.
RegularData2D &	getData ()
std::list< std::pair< int, int > >	getPeakList () const
	Returns a list of peaks found in the spectrum.
std::pair< double, double >	getShift (Position x, Position y)
	Returns the shift corresponding to a position in the bitmap.
std::pair< Position, Position >	getPosition (double x, double y)
	Returns the coordinates of a point in the original data next to the given coordinates.
void	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.
const Bruker2DFile &	operator= (const Bruker2DFile &file) throw ()
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_

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Detailed Description

Bruker 2D spectrum format.

A class for reading Bruker two-dimensional NMR spectra.

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Constructor & Destructor Documentation

Bruker2DFile::Bruker2DFile (   )

Default constructor.

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*

Bruker2DFile::Bruker2DFile (  const Bruker2DFile &  file  )  throw (Exception::FileNotFound)

Copy-Constructor.

virtual Bruker2DFile::~Bruker2DFile (   )  throw () [virtual]

Destructor.

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Member Function Documentation

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

Returns a list of peaks found in the spectrum.

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

Returns the shift corresponding to a position in the bitmap.

void Bruker2DFile::read (  const String &  name  )

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

void Bruker2DFile::read (   )

Read a spectrum. It will be stored in spectrum_;

void 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.