BALL
1.5.0
include
BALL
NMR
createSpectrumProcessor.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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// $Id: createSpectrumProcessor.h,v 1.26 2005/12/23 17:01:55 amoll Exp $
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//
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#ifndef BALL_NMR_CREATESPECTRUMPROCESSOR_H
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#define BALL_NMR_CREATESPECTRUMPROCESSOR_H
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#ifndef BALL_NMR_PEAK_H
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# include <
BALL/NMR/peak.h
>
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#endif
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#ifndef BALL_NMR_PEAKLIST_H
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# include <
BALL/NMR/peakList.h
>
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#endif
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#ifndef BALL_KERNEL_ATOM_H
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# include <
BALL/KERNEL/atom.h
>
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#endif
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#ifndef BALL_DATATYPE_REGULARDATA1D_H
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# include <
BALL/DATATYPE/regularData1D.h
>
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#endif
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#ifndef BALL_KERNEL_EXPRESSION_H
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# include <
BALL/KERNEL/expression.h
>
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#endif
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#ifndef BALL_DATATYPE_STRINGHASHSET_H
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# include <
BALL/DATATYPE/stringHashSet.h
>
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#endif
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#ifndef BALL_NMR_SHIFTMODULE_H
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# include <
BALL/NMR/shiftModule.h
>
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#endif
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namespace
BALL
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{
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class
Atom
;
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class
BALL_EXPORT
CreateSpectrumProcessor
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:
public
ShiftModule
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{
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public
:
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static
const
String
IGNORE_SECTION_NAME
;
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static
const
String
AVERAGE_SECTION_NAME
;
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CreateSpectrumProcessor
();
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virtual
~
CreateSpectrumProcessor
();
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virtual
void
init();
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virtual
void
init(
const
String
& filename);
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virtual
bool
start()
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;
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virtual
Processor::Result
operator () (
Composite
& atom)
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;
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const
PeakList1D
& getPeakList()
const
;
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void
setWidth(
float
width)
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;
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float
getWidth()
const
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;
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void
setAtomAveraging(
bool
flag =
true
)
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;
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bool
getAtomAveraging()
const
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;
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void
setAtomIgnoring(
bool
flag =
true
)
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;
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bool
getAtomIgnoring()
const
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;
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void
setExpression(
const
String
& expression)
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;
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const
String
& getExpression()
const
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;
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protected
:
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PeakList1D
peaklist_
;
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StringHashSet
ignore_atoms_
;
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vector<String>
equivalency_residues_
;
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vector<vector<String> >
equivalency_atoms_
;
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float
width_
;
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bool
use_averaging_
;
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bool
use_ignore_table_
;
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Expression
expression_
;
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};
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BALL_EXPORT
const
RegularData1D
&
operator <<
(
RegularData1D
& data,
const
PeakList1D
& peak_list) ;
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}
//namespace BALL
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#endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
BALL::CreateSpectrumProcessor::use_ignore_table_
bool use_ignore_table_
Definition:
createSpectrumProcessor.h:165
peakList.h
BALL::ShiftModule
Definition:
shiftModule.h:41
BALL::CreateSpectrumProcessor::peaklist_
PeakList1D peaklist_
Definition:
createSpectrumProcessor.h:159
BALL::CreateSpectrumProcessor::use_averaging_
bool use_averaging_
Definition:
createSpectrumProcessor.h:164
BALL::TRegularData1D
Definition:
regularData1D.h:41
BALL::CreateSpectrumProcessor::ignore_atoms_
StringHashSet ignore_atoms_
Definition:
createSpectrumProcessor.h:160
BALL::PeakList< Peak< float > >
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::expression_
Expression expression_
Definition:
createSpectrumProcessor.h:166
BALL::CreateSpectrumProcessor::equivalency_atoms_
vector< vector< String > > equivalency_atoms_
Definition:
createSpectrumProcessor.h:162
BALL::String
Definition:
string.h:56
BALL::Expression
Definition:
expression.h:79
BALL
Definition:
constants.h:12
shiftModule.h
BALL::HashSet< String >
BALL::PDB::Atom
char Atom[5]
Definition:
PDBdefs.h:257
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::Composite
Definition:
composite.h:71
BALL::CreateSpectrumProcessor
Definition:
createSpectrumProcessor.h:47
stringHashSet.h
atom.h
BALL::CreateSpectrumProcessor::width_
float width_
Definition:
createSpectrumProcessor.h:163
expression.h
peak.h
BALL::operator<<
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
BALL::CreateSpectrumProcessor::equivalency_residues_
vector< String > equivalency_residues_
Definition:
createSpectrumProcessor.h:161
BALL::Processor::Result
int Result
Definition:
processor.h:36
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
regularData1D.h
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