Go to the documentation of this file. 1 #ifndef BALL_NMR_SHIFTMODEL2D_H
2 #define BALL_NMR_SHIFTMODEL2D_H
4 #ifndef BALL_NMR_SHIFTMODULE_H
8 #ifndef BALL_NMR_SPECTRUM_H
81 void setFilename(
const String& filename);
87 return parameters_.getFilename();
136 dimension_ = dimension;
171 bool isValid()
const;
202 void createPeak_(
Atom* proton,
Atom* atom,
float peakwidth_proton,
float peakwidth_atom);
245 #endif // BALL_NMR_SHIFTMODEL2D_H
void setOrigin(const Vector2 &origin)
const Vector2 & getOrigin() const
const Vector2 & getDimension() const
const std::vector< Peak2D > & getPeaks() const
const Vector2 & getSpacing() const
const System * getSystem() const
const String & getFilename() const
const Parameters & getParameters() const
void setPeaks(std::vector< Peak2D > peaks)
void setSystem(System *system)
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
std::istream & operator>>(std::istream &is, TRegularData1D< ValueType > &grid)
Input operator.
std::vector< Peak2D > peaks_
void setDimension(const Vector2 &dimension)
#define BALL_CREATE(name)
bool compute_shifts_
Flag for shift computation.