BALL 1.5.0
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Public Types | List of all members
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, String firstproperty, String secondproperty, int verbosity=EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)
 
virtual ~ShiftHyperSurface_ ()
 
float operator() (PropertiesForShift_ &properties)
 
bool isvalid ()
 
float getTotalAverage ()
 

Detailed Description

Definition at line 282 of file empiricalHSShiftProcessor.h.

Member Typedef Documentation

◆ tabletype

Definition at line 285 of file empiricalHSShiftProcessor.h.

Member Enumeration Documentation

◆ 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

◆ ShiftHyperSurface_() [1/2]

BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::ShiftHyperSurface_ ( int  verbosity = EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL)

◆ ShiftHyperSurface_() [2/2]

BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::ShiftHyperSurface_ ( String  filename,
String  ,
String  firstproperty,
String  secondproperty,
int  verbosity = EmpiricalHSShiftProcessor::VERBOSITY_LEVEL_CRITICAL 
)

◆ ~ShiftHyperSurface_()

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

Destructor.

Member Function Documentation

◆ getTotalAverage()

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

Definition at line 360 of file empiricalHSShiftProcessor.h.

◆ isvalid()

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.

◆ operator()()

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.