BALL  1.4.79
Classes

Classes

class  BALL::AnisotropyShiftProcessor
 
class  BALL::ClearShiftProcessor
 
class  BALL::EFShiftProcessor
 
struct  BALL::EmpiricalHSShiftProcessor::Option
 Option names. More...
 
struct  BALL::EmpiricalHSShiftProcessor::Default
 Default values for options. More...
 
class  BALL::EmpiricalHSShiftProcessor::PropertiesForShift_
 
class  BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_
 
class  BALL::EmpiricalHSShiftProcessor
 
class  BALL::HaighMallionShiftProcessor
 
class  BALL::HBondShiftProcessor
 
struct  BALL::JohnsonBoveyShiftProcessor::Ring
 
class  BALL::JohnsonBoveyShiftProcessor
 
class  BALL::RandomCoilShiftProcessor
 

Enums and Constants

enum  BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::HYPERSURFACE__TYPE {
  BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::REAL__REAL, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::REAL__DISCRETE, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::DISCRETE__REAL, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::DISCRETE__DISCRETE,
  BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::CHI__REAL, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::REAL__CHI, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::CHI__DISCRETE, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::DISCRETE__CHI,
  BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::CHI__CHI, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::SINGLE__REAL, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::SINGLE__DISCRETE, BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::SINGLE__CHI
}
 
 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_ ()
 
float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::operator() (PropertiesForShift_ &properties)
 
bool BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::isvalid ()
 
float BALL::EmpiricalHSShiftProcessor::ShiftHyperSurface_::getTotalAverage ()
 

Detailed Description

Enumeration Type Documentation

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.

Function 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.

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.