BALL  1.4.1
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Protected Attributes
BALL::CreateSpectrumProcessor Class Reference

#include <BALL/NMR/createSpectrumProcessor.h>

Inheritance diagram for BALL::CreateSpectrumProcessor:
BALL::ShiftModule BALL::UnaryProcessor< Composite > BALL::UnaryFunctor< Composite, Processor::Result >

List of all members.

Public Member Functions

Constructors and Destructors
 CreateSpectrumProcessor () throw (Exception::FileNotFound, Exception::ParseError)
virtual ~CreateSpectrumProcessor ()
Processor related methods
virtual void init ()
virtual void init (const String &filename) throw (Exception::ParseError, Exception::FileNotFound)
virtual bool start ()
virtual Processor::Result operator() (Composite &atom)
const PeakList1DgetPeakList () const
Accessors
void setWidth (float width)
float getWidth () const
void setAtomAveraging (bool flag=true)
bool getAtomAveraging () const
void setAtomIgnoring (bool flag=true)
bool getAtomIgnoring () const
void setExpression (const String &expression)
const StringgetExpression () const

Static Public Attributes

static const String IGNORE_SECTION_NAME
 Name of the section containing ignored atoms in the config file.
static const String AVERAGE_SECTION_NAME
 Name of the section containing averaged atoms in the config file.

Protected Attributes

PeakList1D peaklist_
StringHashSet ignore_atoms_
vector< Stringequivalency_residues_
vector< vector< String > > equivalency_atoms_
float width_
bool use_averaging_
bool use_ignore_table_
Expression expression_

Detailed Description

Processor creates peaklist_. Each atom's chemical shift will create a new peak. This peak's atomlist_ will contain the corresponding atom.

Definition at line 47 of file createSpectrumProcessor.h.


Constructor & Destructor Documentation

Default Constructor. Create a default instance of CreateSpectrumProcessor. Calls init to read default values from a configuration file, see init for details.

Exceptions:
FileNotFoundif the INI file does not exist
ParseErrorif the contents of the file could not be parsed

Destructor


Member Function Documentation

Returns a reference to peaklist_.

virtual void BALL::CreateSpectrumProcessor::init ( ) [virtual]

Init method. Read the contents of a specified INI file containing information on ignored and averaged atoms. The default filename is NMR/StandardSpectrum.ini in the BALL data path.

Exceptions:
FileNotFoundif the INI file does not exist
ParseErrorif the contents of the file could not be parsed

Reimplemented from BALL::ShiftModule.

virtual void BALL::CreateSpectrumProcessor::init ( const String filename) throw (Exception::ParseError, Exception::FileNotFound) [virtual]

Init method. Read the contents of a specified INI file containing information on ignored and averaged atoms. The default filename is NMR/StandardSpectrum.ini in the BALL data path.

Exceptions:
FileNotFoundif the INI file does not exist
ParseErrorif the contents of the file could not be parsed
virtual Processor::Result BALL::CreateSpectrumProcessor::operator() ( Composite atom) [virtual]

Application method.

Reimplemented from BALL::UnaryProcessor< Composite >.

Start method.

Reimplemented from BALL::ShiftModule.


Member Data Documentation

Name of the section containing averaged atoms in the config file.

Definition at line 60 of file createSpectrumProcessor.h.

Definition at line 164 of file createSpectrumProcessor.h.

Definition at line 163 of file createSpectrumProcessor.h.

Definition at line 168 of file createSpectrumProcessor.h.

Definition at line 162 of file createSpectrumProcessor.h.

Name of the section containing ignored atoms in the config file.

Constants

Definition at line 57 of file createSpectrumProcessor.h.

Definition at line 161 of file createSpectrumProcessor.h.

Definition at line 166 of file createSpectrumProcessor.h.

Definition at line 167 of file createSpectrumProcessor.h.

Definition at line 165 of file createSpectrumProcessor.h.

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