BALL::Bruker2DFile Class Reference
[NMR
File Formats]
Bruker 2D spectrum
format. More...
#include <bruker2DFile.h>
Inheritance diagram for BALL::Bruker2DFile:
[legend]
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 () |
| 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) |
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.
Constructor & Destructor Documentation
| 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*
Member Function Documentation
| 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_;
