Shift modules

Classes
class	BALL::AnisotropyShiftProcessor
class	BALL::ClearShiftProcessor
class	BALL::EFShiftProcessor
class	BALL::EmpiricalHSShiftProcessor
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::HaighMallionShiftProcessor
class	BALL::HBondShiftProcessor
class	BALL::JohnsonBoveyShiftProcessor
struct	BALL::JohnsonBoveyShiftProcessor::Ring
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

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.

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.