1#ifndef BALL_NMR_SHIFTMODEL2D_H
2#define BALL_NMR_SHIFTMODEL2D_H
4#ifndef BALL_NMR_SHIFTMODULE_H
8#ifndef BALL_NMR_SPECTRUM_H
87 return parameters_.getFilename();
136 dimension_ = dimension;
#define BALL_CREATE(name)
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
std::istream & operator>>(std::istream &is, TRegularData1D< ValueType > &grid)
Input operator.
ShiftModel2D(const ShiftModel2D &model)
ShiftModel2D(const String &filename, SPECTRUM_TYPE st, Vector2 origin, Vector2 dimension, Vector2 spacing, bool compute_shifts=true)
void setDimension(const Vector2 &dimension)
void setOrigin(const Vector2 &origin)
const Vector2 & getOrigin() const
const String & getFilename() const
const std::vector< Peak2D > & getPeaks() const
void createPeak_(Atom *proton, Atom *atom, float peakwidth_proton, float peakwidth_atom)
void setFilename(const String &filename)
void setSystem(System *system)
bool compute_shifts_
Flag for shift computation.
const Vector2 & getDimension() const
const System * getSystem() const
const Vector2 & getSpacing() const
ShiftModel2D(const String &filename, SPECTRUM_TYPE st, bool compute_shifts=true)
const Parameters & getParameters() const
std::vector< Peak2D > peaks_
void setPeaks(std::vector< Peak2D > peaks)