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.


Constructor & Destructor Documentation

BALL::CreateSpectrumProcessor::CreateSpectrumProcessor ( ) throw (Exception::FileNotFound, Exception::ParseError)

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
virtual BALL::CreateSpectrumProcessor::~CreateSpectrumProcessor ( ) [virtual]

Destructor


Member Function Documentation

bool BALL::CreateSpectrumProcessor::getAtomAveraging ( ) const
bool BALL::CreateSpectrumProcessor::getAtomIgnoring ( ) const
const String& BALL::CreateSpectrumProcessor::getExpression ( ) const
const PeakList1D& BALL::CreateSpectrumProcessor::getPeakList ( ) const

Returns a reference to peaklist_.

float BALL::CreateSpectrumProcessor::getWidth ( ) const
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 >.

void BALL::CreateSpectrumProcessor::setAtomAveraging ( bool  flag = true)
void BALL::CreateSpectrumProcessor::setAtomIgnoring ( bool  flag = true)
void BALL::CreateSpectrumProcessor::setExpression ( const String expression)
void BALL::CreateSpectrumProcessor::setWidth ( float  width)
virtual bool BALL::CreateSpectrumProcessor::start ( ) [virtual]

Start method.

Reimplemented from BALL::ShiftModule.


Member Data Documentation

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

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

Constants