#include <BALL/NMR/shiftModel2D.h>
Public Types | |
Type definitions | |
| enum | SPECTRUM_TYPE { HSQC_NH = 1, HSQC_CH, COSY_HH, COSY_CH, TOCSY_HH, TOCSY_CH, TOCSY_NH } |
Public Member Functions | |
Constructors and Destructors | |
| ShiftModel2D () | |
| ShiftModel2D (const String &filename, SPECTRUM_TYPE st, bool compute_shifts=true) | |
| ShiftModel2D (const String &filename, SPECTRUM_TYPE st, Vector2 origin, Vector2 dimension, Vector2 spacing, bool compute_shifts=true) | |
| ShiftModel2D (const ShiftModel2D &model) | |
| virtual | ~ShiftModel2D () |
| void | clear () |
Accessors | |
| void | setFilename (const String &filename) throw (Exception::FileNotFound) |
| const String & | getFilename () const |
| const Parameters & | getParameters () const |
| const std::vector< Peak2D > & | getPeaks () const |
| void | setPeaks (std::vector< Peak2D > peaks) |
| const Vector2 & | getOrigin () const |
| void | setOrigin (const Vector2 &origin) |
| const Vector2 & | getDimension () const |
| void | setDimension (const Vector2 &dimension) |
| const Vector2 & | getSpacing () const |
| void | setSystem (System *system) |
| const System * | getSystem () const |
| void | operator>> (Spectrum2D &spectrum) |
Predicates | |
| bool | isValid () const |
Processor related methods | |
| bool | start () |
| bool | finish () |
| Processor::Result | operator() (Composite &composite) |
Protected Member Functions | |
| bool | init_ () throw (Exception::FileNotFound) |
| void | createPeak_ (Atom *proton, Atom *atom, float peakwidth_proton, float peakwidth_atom) |
Protected Attributes | |
| std::vector< Peak2D > | peaks_ |
| Vector2 | origin_ |
| Vector2 | dimension_ |
| Vector2 | spacing_ |
| SPECTRUM_TYPE | type_ |
| Parameters | parameters_ |
| System * | system_ |
| bool | valid_ |
| bool | compute_shifts_ |
| Flag for shift computation. | |
A class representing a complete parameterized 2D NMR shift model. The model consists of peak list, a system, a spectrum type and parameters
Definition at line 19 of file shiftModel2D.h.
Definition at line 30 of file shiftModel2D.h.
| BALL::ShiftModel2D::ShiftModel2D | ( | ) |
Default Constructor
| BALL::ShiftModel2D::ShiftModel2D | ( | const String & | filename, | |
| SPECTRUM_TYPE | st, | |||
| bool | compute_shifts = true | |||
| ) |
Detailed Constructor. If compute_shifts is set to false, we assume that the shifts have been previously assigned, and will use the properties as we find them in the system.
| BALL::ShiftModel2D::ShiftModel2D | ( | const String & | filename, | |
| SPECTRUM_TYPE | st, | |||
| Vector2 | origin, | |||
| Vector2 | dimension, | |||
| Vector2 | spacing, | |||
| bool | compute_shifts = true | |||
| ) |
Detailed Constructor. If compute_shifts is set to false, we assume that the shifts have been previously assigned, and will use the properties as we find them in the system.
| BALL::ShiftModel2D::ShiftModel2D | ( | const ShiftModel2D & | model | ) |
Copy constructor
| virtual BALL::ShiftModel2D::~ShiftModel2D | ( | ) | [virtual] |
Destructor
| void BALL::ShiftModel2D::clear | ( | ) | [virtual] |
Clear method.
Reimplemented from BALL::ShiftModule.
| void BALL::ShiftModel2D::createPeak_ | ( | Atom * | proton, | |
| Atom * | atom, | |||
| float | peakwidth_proton, | |||
| float | peakwidth_atom | |||
| ) | [protected] |
| bool BALL::ShiftModel2D::finish | ( | ) | [virtual] |
Finish method
Reimplemented from BALL::ShiftModule.
| const Vector2& BALL::ShiftModel2D::getDimension | ( | ) | const [inline] |
Get the dimension
Definition at line 127 of file shiftModel2D.h.
| const String& BALL::ShiftModel2D::getFilename | ( | ) | const [inline] |
Return the parameter filename.
Definition at line 85 of file shiftModel2D.h.
| const Vector2& BALL::ShiftModel2D::getOrigin | ( | ) | const [inline] |
Get the origin
Definition at line 113 of file shiftModel2D.h.
| const Parameters& BALL::ShiftModel2D::getParameters | ( | ) | const [inline] |
Return a pointer to the parameters
Reimplemented from BALL::ShiftModule.
Definition at line 92 of file shiftModel2D.h.
| const std::vector<Peak2D>& BALL::ShiftModel2D::getPeaks | ( | ) | const [inline] |
Get the peaks
Definition at line 99 of file shiftModel2D.h.
| const Vector2& BALL::ShiftModel2D::getSpacing | ( | ) | const [inline] |
Get the spacing
Definition at line 141 of file shiftModel2D.h.
| const System* BALL::ShiftModel2D::getSystem | ( | ) | const [inline] |
Return the system
Definition at line 156 of file shiftModel2D.h.
| bool BALL::ShiftModel2D::init_ | ( | ) | throw (Exception::FileNotFound) [protected] |
| bool BALL::ShiftModel2D::isValid | ( | ) | const |
Validity flag
Reimplemented from BALL::ShiftModule.
| Processor::Result BALL::ShiftModel2D::operator() | ( | Composite & | composite | ) | [virtual] |
Application method
Reimplemented from BALL::UnaryProcessor< Composite >.
| void BALL::ShiftModel2D::operator>> | ( | Spectrum2D & | spectrum | ) |
| void BALL::ShiftModel2D::setDimension | ( | const Vector2 & | dimension | ) | [inline] |
Set the dimension
Definition at line 134 of file shiftModel2D.h.
| void BALL::ShiftModel2D::setFilename | ( | const String & | filename | ) | throw (Exception::FileNotFound) |
Set the parameter filename.
| void BALL::ShiftModel2D::setOrigin | ( | const Vector2 & | origin | ) | [inline] |
Set the origin
Definition at line 120 of file shiftModel2D.h.
| void BALL::ShiftModel2D::setPeaks | ( | std::vector< Peak2D > | peaks | ) | [inline] |
Set the peaks
Definition at line 106 of file shiftModel2D.h.
| void BALL::ShiftModel2D::setSystem | ( | System * | system | ) | [inline] |
Set the system
Definition at line 149 of file shiftModel2D.h.
| bool BALL::ShiftModel2D::start | ( | ) | [virtual] |
Start method
Reimplemented from BALL::ShiftModule.
bool BALL::ShiftModel2D::compute_shifts_ [protected] |
Flag for shift computation.
Definition at line 237 of file shiftModel2D.h.
Vector2 BALL::ShiftModel2D::dimension_ [protected] |
Definition at line 213 of file shiftModel2D.h.
Vector2 BALL::ShiftModel2D::origin_ [protected] |
Definition at line 209 of file shiftModel2D.h.
Parameters BALL::ShiftModel2D::parameters_ [protected] |
Reimplemented from BALL::ShiftModule.
Definition at line 225 of file shiftModel2D.h.
std::vector<Peak2D> BALL::ShiftModel2D::peaks_ [protected] |
Definition at line 205 of file shiftModel2D.h.
Vector2 BALL::ShiftModel2D::spacing_ [protected] |
Definition at line 217 of file shiftModel2D.h.
System* BALL::ShiftModel2D::system_ [protected] |
Definition at line 229 of file shiftModel2D.h.
SPECTRUM_TYPE BALL::ShiftModel2D::type_ [protected] |
Definition at line 221 of file shiftModel2D.h.
bool BALL::ShiftModel2D::valid_ [protected] |
Reimplemented from BALL::ShiftModule.
Definition at line 234 of file shiftModel2D.h.
1.6.3
