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createSpectrumProcessor.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: createSpectrumProcessor.h,v 1.26 2005/12/23 17:01:55 amoll Exp $
//
#ifndef BALL_NMR_CREATESPECTRUMPROCESSOR_H
#define BALL_NMR_CREATESPECTRUMPROCESSOR_H
#ifndef BALL_NMR_PEAK_H
# include <BALL/NMR/peak.h>
#endif
#ifndef BALL_NMR_PEAKLIST_H
# include <BALL/NMR/peakList.h>
#endif
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
#ifndef BALL_DATATYPE_REGULARDATA1D_H
# include <BALL/DATATYPE/regularData1D.h>
#endif
#ifndef BALL_KERNEL_EXPRESSION_H
# include <BALL/KERNEL/expression.h>
#endif
#ifndef BALL_DATATYPE_STRINGHASHSET_H
# include <BALL/DATATYPE/stringHashSet.h>
#endif
#ifndef BALL_NMR_SHIFTMODULE_H
# include <BALL/NMR/shiftModule.h>
#endif
namespace BALL
{
class Atom;
class BALL_EXPORT CreateSpectrumProcessor
: public ShiftModule
{
public:
static const String IGNORE_SECTION_NAME;
static const String AVERAGE_SECTION_NAME;
CreateSpectrumProcessor();
virtual ~CreateSpectrumProcessor();
virtual void init();
virtual void init(const String& filename);
virtual bool start()
;
virtual Processor::Result operator () (Composite& atom)
;
const PeakList1D& getPeakList() const;
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 String& getExpression() const
;
protected:
PeakList1D peaklist_;
StringHashSet ignore_atoms_;
vector<String> equivalency_residues_;
vector<vector<String> > equivalency_atoms_;
float width_;
bool use_averaging_;
bool use_ignore_table_;
Expression expression_;
};
BALL_EXPORT const RegularData1D& operator << (RegularData1D& data, const PeakList1D& peak_list) ;
} //namespace BALL
#endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atom.h
BALL::Atom
Definition atom.h:90
BALL::Composite
Definition composite.h:74
BALL::CreateSpectrumProcessor::equivalency_atoms_
vector< vector< String > > equivalency_atoms_
Definition createSpectrumProcessor.h:162
BALL::CreateSpectrumProcessor::getAtomAveraging
bool getAtomAveraging() const
BALL::CreateSpectrumProcessor::expression_
Expression expression_
Definition createSpectrumProcessor.h:166
BALL::CreateSpectrumProcessor::AVERAGE_SECTION_NAME
static const String AVERAGE_SECTION_NAME
Name of the section containing averaged atoms in the config file.
Definition createSpectrumProcessor.h:60
BALL::CreateSpectrumProcessor::getExpression
const String & getExpression() const
BALL::CreateSpectrumProcessor::setAtomIgnoring
void setAtomIgnoring(bool flag=true)
BALL::CreateSpectrumProcessor::IGNORE_SECTION_NAME
static const String IGNORE_SECTION_NAME
Name of the section containing ignored atoms in the config file.
Definition createSpectrumProcessor.h:57
BALL::CreateSpectrumProcessor::init
virtual void init(const String &filename)
BALL::CreateSpectrumProcessor::getWidth
float getWidth() const
BALL::CreateSpectrumProcessor::width_
float width_
Definition createSpectrumProcessor.h:163
BALL::CreateSpectrumProcessor::start
virtual bool start()
BALL::CreateSpectrumProcessor::setExpression
void setExpression(const String &expression)
BALL::CreateSpectrumProcessor::getPeakList
const PeakList1D & getPeakList() const
BALL::CreateSpectrumProcessor::~CreateSpectrumProcessor
virtual ~CreateSpectrumProcessor()
BALL::CreateSpectrumProcessor::setWidth
void setWidth(float width)
BALL::CreateSpectrumProcessor::CreateSpectrumProcessor
CreateSpectrumProcessor()
BALL::CreateSpectrumProcessor::peaklist_
PeakList1D peaklist_
Definition createSpectrumProcessor.h:159
BALL::CreateSpectrumProcessor::equivalency_residues_
vector< String > equivalency_residues_
Definition createSpectrumProcessor.h:161
BALL::CreateSpectrumProcessor::setAtomAveraging
void setAtomAveraging(bool flag=true)
BALL::CreateSpectrumProcessor::ignore_atoms_
StringHashSet ignore_atoms_
Definition createSpectrumProcessor.h:160
BALL::CreateSpectrumProcessor::use_averaging_
bool use_averaging_
Definition createSpectrumProcessor.h:164
BALL::CreateSpectrumProcessor::init
virtual void init()
BALL::CreateSpectrumProcessor::use_ignore_table_
bool use_ignore_table_
Definition createSpectrumProcessor.h:165
BALL::CreateSpectrumProcessor::getAtomIgnoring
bool getAtomIgnoring() const
BALL::Expression
Definition expression.h:80
BALL::Processor::Result
int Result
Definition processor.h:36
BALL::ShiftModule::ShiftModule
ShiftModule()
BALL::String
Definition string.h:57
expression.h
BALL::operator<<
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
BALL::StringHashSet
HashSet< String > StringHashSet
Definition stringHashSet.h:26
BALL
Definition constants.h:13
BALL::RegularData1D
TRegularData1D< float > RegularData1D
Definition regularData1D.h:358
BALL::PeakList1D
PeakList< Peak< float > > PeakList1D
1D peak list
Definition peakList.h:125
peakList.h
peak.h
regularData1D.h
shiftModule.h
stringHashSet.h