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 103 virtual void init(
const String& filename);
125 void setWidth(
float width)
129 float getWidth()
const 133 void setAtomAveraging(
bool flag =
true)
137 bool getAtomAveraging()
const 141 void setAtomIgnoring(
bool flag =
true)
145 bool getAtomIgnoring()
const 149 void setExpression(
const String& expression)
152 const String& getExpression()
const 187 #endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
static const String AVERAGE_SECTION_NAME
Name of the section containing averaged atoms in the config file.
StringHashSet ignore_atoms_
vector< String > equivalency_residues_
vector< vector< String > > equivalency_atoms_
static const String IGNORE_SECTION_NAME
Name of the section containing ignored atoms in the config file.