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 75 throw(Exception::FileNotFound, Exception::ParseError);
104 virtual
void init(const
String& filename)
105 throw(Exception::ParseError, Exception::FileNotFound);
127 void setWidth(
float width)
131 float getWidth() const
135 void setAtomAveraging(
bool flag = true)
139 bool getAtomAveraging() const
143 void setAtomIgnoring(
bool flag = true)
147 bool getAtomIgnoring() const
151 void setExpression(const
String& expression)
154 const
String& getExpression() const
164 vector<vector<
String> > equivalency_atoms_;
167 bool use_ignore_table_;
189 #endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
static const String AVERAGE_SECTION_NAME
Name of the section containing averaged atoms in the config file.
-*- Mode: C++; tab-width: 2; -*-
static const String IGNORE_SECTION_NAME
Name of the section containing ignored atoms in the config file.