BALL  1.4.1
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Protected Attributes | List of all members
BALL::CreateSpectrumProcessor Class Reference

#include <BALL/NMR/createSpectrumProcessor.h>

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

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
- Public Member Functions inherited from BALL::ShiftModule
 ShiftModule ()
 ShiftModule (Parameters &parameters, const String &name="")
 ShiftModule (const ShiftModule &module)
virtual ~ShiftModule ()
virtual void clear ()
const ShiftModuleoperator= (const ShiftModule &module)
void setName (const String &name)
const StringgetName () const
void setParameters (Parameters &parameters)
const ParametersgetParameters () const
virtual bool finish ()
bool isValid () const
- Public Member Functions inherited from BALL::UnaryProcessor< Composite >
 UnaryProcessor ()
 UnaryProcessor (const UnaryProcessor &)
virtual ~UnaryProcessor ()

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.
- Static Public Attributes inherited from BALL::ShiftModule
static const char * PROPERTY__SHIFT
static const char * PROPERTY__EXPERIMENTAL__SHIFT

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_
- Protected Attributes inherited from BALL::ShiftModule
String module_name_
Parametersparameters_
bool valid_

Additional Inherited Members

- Public Types inherited from BALL::UnaryFunctor< Composite, Processor::Result >
typedef Processor::Result result_type
typedef Composite argument_type
typedef Compositeargument_reference
typedef const Compositeconst_argument_reference
typedef Compositeargument_pointer
typedef const Compositeconst_argument_pointer

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

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

const String BALL::CreateSpectrumProcessor::AVERAGE_SECTION_NAME
static

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

Definition at line 60 of file createSpectrumProcessor.h.

vector<vector<String> > BALL::CreateSpectrumProcessor::equivalency_atoms_
protected

Definition at line 164 of file createSpectrumProcessor.h.

vector<String> BALL::CreateSpectrumProcessor::equivalency_residues_
protected

Definition at line 163 of file createSpectrumProcessor.h.

Expression BALL::CreateSpectrumProcessor::expression_
protected

Definition at line 168 of file createSpectrumProcessor.h.

StringHashSet BALL::CreateSpectrumProcessor::ignore_atoms_
protected

Definition at line 162 of file createSpectrumProcessor.h.

const String BALL::CreateSpectrumProcessor::IGNORE_SECTION_NAME
static

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

Constants

Definition at line 57 of file createSpectrumProcessor.h.

PeakList1D BALL::CreateSpectrumProcessor::peaklist_
protected

Definition at line 161 of file createSpectrumProcessor.h.

bool BALL::CreateSpectrumProcessor::use_averaging_
protected

Definition at line 166 of file createSpectrumProcessor.h.

bool BALL::CreateSpectrumProcessor::use_ignore_table_
protected

Definition at line 167 of file createSpectrumProcessor.h.

float BALL::CreateSpectrumProcessor::width_
protected

Definition at line 165 of file createSpectrumProcessor.h.