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7 #ifndef BALL_NMR_CREATESPECTRUMPROCESSOR_H
8 #define BALL_NMR_CREATESPECTRUMPROCESSOR_H
10 #ifndef BALL_NMR_PEAK_H
14 #ifndef BALL_NMR_PEAKLIST_H
18 #ifndef BALL_KERNEL_ATOM_H
22 #ifndef BALL_DATATYPE_REGULARDATA1D_H
26 #ifndef BALL_KERNEL_EXPRESSION_H
30 #ifndef BALL_DATATYPE_STRINGHASHSET_H
34 #ifndef BALL_NMR_SHIFTMODULE_H
187 #endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
bool getAtomIgnoring() const
void setWidth(float width)
StringHashSet ignore_atoms_
const PeakList1D & getPeakList() const
static const String AVERAGE_SECTION_NAME
Name of the section containing averaged atoms in the config file.
vector< vector< String > > equivalency_atoms_
const String & getExpression() const
CreateSpectrumProcessor()
bool getAtomAveraging() const
static const String IGNORE_SECTION_NAME
Name of the section containing ignored atoms in the config file.
void setAtomAveraging(bool flag=true)
virtual ~CreateSpectrumProcessor()
void setAtomIgnoring(bool flag=true)
virtual void init(const String &filename)
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
vector< String > equivalency_residues_
void setExpression(const String &expression)