BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_ Class Reference

#include <BALL/NMR/empiricalHSShiftProcessor.h>

Public Types
typedef std::map< String, std::map< String, float > >	tabletype

Enums and Constants
enum	HYPERSURFACE__TYPE {   REAL__REAL, REAL__DISCRETE, DISCRETE__REAL, DISCRETE__DISCRETE,   CHI__REAL, REAL__CHI, CHI__DISCRETE, DISCRETE__CHI,   CHI__CHI, SINGLE__REAL, SINGLE__DISCRETE, SINGLE__CHI }
	ShiftHyperSurface_ (int verbosity=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)
	ShiftHyperSurface_ (String filename, String atomtype, String firstproperty, String secondproperty, int verbosity=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL) throw (Exception::FileNotFound)
virtual	~ShiftHyperSurface_ ()
float	operator() (PropertiesForShift_ &properties)
bool	isvalid ()
float	getTotalAverage ()

Detailed Description

Definition at line 282 of file empiricalHSShiftProcessor.h.

Member Typedef Documentation

typedef std::map<String, std::map<String, float> > BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::tabletype

Definition at line 285 of file empiricalHSShiftProcessor.h.

Member Enumeration Documentation

enum BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::HYPERSURFACE__TYPE

Enumerator
REAL__REAL
REAL__DISCRETE
DISCRETE__REAL
DISCRETE__DISCRETE
CHI__REAL
REAL__CHI
CHI__DISCRETE
DISCRETE__CHI
CHI__CHI
SINGLE__REAL
SINGLE__DISCRETE
SINGLE__CHI

Definition at line 291 of file empiricalHSShiftProcessor.h.

Constructor & Destructor Documentation

BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::ShiftHyperSurface_

(

int

verbosity = EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL

)

BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::ShiftHyperSurface_	(	String	filename,
		String	atomtype,
		String	firstproperty,
		String	secondproperty,
		int	verbosity = EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL
	)
throw	(	Exception::FileNotFound
	)

virtual BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::~ShiftHyperSurface_ ( )

virtual

Destructor.

Member Function Documentation

float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::getTotalAverage ( )

inline

Definition at line 360 of file empiricalHSShiftProcessor.h.

bool BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::isvalid ( )

inline

Method to check if the hypersurface is valid.

Returns

bool, false if hypersurface is invalid.

Definition at line 357 of file empiricalHSShiftProcessor.h.

float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::operator()

(

PropertiesForShift_ &

properties

)

Method to evaluate the empirical hypersurface given the properties of an atom. In case of a SINGLE__?? property type, the property type string works as first accessor. If only one factor is out of bounds {/tt FLOAT_VALUE_NA} or {/tt STRING_VALUE_NA}, we return the all-values average. (We tried to simulate the SHIFTX behaviour)

If one of the property values is set to { /tt FLOAT_VALUE_IGNORE}, zero is returned.